Diff of the two buildlogs: -- --- b1/build.log 2025-07-05 13:08:18.084550071 +0000 +++ b2/build.log 2025-07-05 14:20:10.393031547 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Aug 7 06:25:48 -12 2026 -I: pbuilder-time-stamp: 1786127148 +I: Current time: Sun Jul 6 03:08:41 +14 2025 +I: pbuilder-time-stamp: 1751720921 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -34,52 +34,84 @@ dpkg-source: info: applying script-shebang-line.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/2071845/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/D01_modify_environment starting +debug: Running on codethink04-arm64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jul 5 13:08 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='arm64' - DEBIAN_FRONTEND='noninteractive' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="37" [3]="1" [4]="release" [5]="aarch64-unknown-linux-gnu") + BASH_VERSION='5.2.37(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=arm64 + DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=12 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='arm64' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=aarch64 + HOST_ARCH=arm64 IFS=' ' - INVOCATION_ID='cc684ca28abb4d77ad2797dd43fabf6f' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='2071845' - PS1='# ' - PS2='> ' + INVOCATION_ID=9e1070a0fd2c416b8fcb4f1737625258 + LANG=C + LANGUAGE=nl_BE:nl + LC_ALL=C + MACHTYPE=aarch64-unknown-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=1740436 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.eeI7ccAn/pbuilderrc_hKKS --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.eeI7ccAn/b1 --logfile b1/build.log gromacs_2025.2-1.dsc' - SUDO_GID='109' - SUDO_UID='104' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://192.168.101.4:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.eeI7ccAn/pbuilderrc_PrkY --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.eeI7ccAn/b2 --logfile b2/build.log gromacs_2025.2-1.dsc' + SUDO_GID=109 + SUDO_UID=104 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://192.168.101.4:3128 I: uname -a - Linux codethink03-arm64 6.1.0-37-cloud-arm64 #1 SMP Debian 6.1.140-1 (2025-05-22) aarch64 GNU/Linux + Linux i-capture-the-hostname 6.1.0-37-cloud-arm64 #1 SMP Debian 6.1.140-1 (2025-05-22) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 12 2025 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/2071845/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 12 19:25 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -532,7 +564,7 @@ Get: 335 http://deb.debian.org/debian trixie/main arm64 texlive-latex-recommended all 2024.20250309-1 [8745 kB] Get: 336 http://deb.debian.org/debian trixie/main arm64 texlive-pictures all 2024.20250309-1 [17.0 MB] Get: 337 http://deb.debian.org/debian trixie/main arm64 texlive-latex-extra all 2024.20250309-2 [25.2 MB] -Fetched 368 MB in 2s (203 MB/s) +Fetched 368 MB in 1s (273 MB/s) Preconfiguring packages ... Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19964 files and directories currently installed.) @@ -1618,8 +1650,8 @@ Setting up tzdata (2025b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Aug 7 18:26:48 UTC 2026. -Universal Time is now: Fri Aug 7 18:26:48 UTC 2026. +Local time is now: Sat Jul 5 13:09:38 UTC 2025. +Universal Time is now: Sat Jul 5 13:09:38 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:arm64 (1:1.1.8-1+b2) ... @@ -1943,7 +1975,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2025.2/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2025.2-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2025.2-1 dpkg-buildpackage: info: source distribution unstable @@ -2169,7 +2205,7 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (28.7s) +-- Configuring done (28.6s) -- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ @@ -2390,8 +2426,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (29.1s) --- Generating done (0.7s) +-- Configuring done (29.0s) +-- Generating done (0.6s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2025.2 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2025.2-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=ARM_NEON_ASIMD -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2629,7 +2665,7 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (30.7s) +-- Configuring done (33.3s) -- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ @@ -2864,8 +2900,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (32.7s) --- Generating done (0.8s) +-- Configuring done (31.2s) +-- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/mpi-dp touch configure-stamp dh_testdir @@ -2881,172 +2917,163 @@ /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target internal_rpc_xdr -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration 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/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 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/build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_protocol.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/bcast.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ 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-I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/widemuldiv.c [ 0%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c 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src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target scanner +[ 4%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 4%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend @@ -3056,22 +3083,51 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 4%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 6%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_gpath.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 8%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: 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'/build/reproducible-path/gromacs-2025.2/build/basic' +[ 8%] Built target options +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp @@ -3080,10 +3136,12 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvardeps.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 8%] Built target pulling -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 12%] Built target colvars_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 8%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pullelement.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 12%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/simulatoralgorithm.cpp @@ -3906,11 +3942,11 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/confio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/confio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/confio.cpp @@ -3992,42 +4028,42 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2025.2/share/template/template.cpp +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/share/template && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2025.2/share/template/template.cpp +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp 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CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp +[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/share/template && /usr/bin/cmake -E cmake_link_script CMakeFiles/template.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/template.dir/link.d CMakeFiles/template.dir/template.cpp.o -o ../../bin/template ../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 95%] Built target template @@ -4056,15 +4092,15 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 @@ -4085,175 +4121,162 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: 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src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp 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/build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/energyterm.cpp +[ 2%] Built target release-version-info +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp -[ 2%] Built target release-version-info -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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-DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -[ 2%] Built target internal_rpc_xdr -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_protocol.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/bcast.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/bcast.cpp -[ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_wait.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_wait.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/collective.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/collective.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/profile.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/profile.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/comm.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 2%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && 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CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 6%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 6%] Built target scanner -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 6%] Built target linearalgebra +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -4261,48 +4284,76 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 6%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 8%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_alchlambda.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 8%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_apath.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp +[ 10%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_distances.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarparams.cpp -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarscript.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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10%] Built target taskassignment +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -MF CMakeFiles/modularsimulator.dir/domdechelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/domdechelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/domdechelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/energydata.cpp @@ -4342,13 +4380,9 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/modularsimulator.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 10%] Built target taskassignment cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 14%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pullelement.cpp @@ -4360,6 +4394,8 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 14%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -5116,13 +5152,13 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/printtime.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/baseversion-gen.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/espio.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/espio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/espio.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/filetypes.cpp @@ -5192,43 +5228,43 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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/build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/simulationstate.cpp @@ -5254,16 +5290,16 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/basic-dp/lib @@ -5292,120 +5328,120 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target mdrun_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target scanner -[ 0%] Built target lmfit_objlib -[ 0%] Built target release-version-info +[ 0%] Built target internal_rpc_xdr /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -[ 1%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target release-version-info +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 0%] Built target mdrun_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target lmfit_objlib +[ 0%] Built target scanner +[ 2%] Built target thread_mpi +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +[ 3%] Built target tng_io_obj +[ 3%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 1%] Built target linearalgebra -[ 1%] Built target internal_rpc_xdr /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +[ 3%] Built target options make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 3%] Built target thread_mpi -[ 3%] Built target options -[ 3%] Built target energyanalysis -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 5%] Built target pulling +[ 3%] Built target energyanalysis +[ 6%] Built target colvars_objlib +[ 7%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 7%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -5461,8 +5497,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 61%] Built target methane-water-integration [ 61%] Built target argon-forces-integration +[ 61%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5525,120 +5561,169 @@ /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic 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"--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic 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'/build/reproducible-path/gromacs-2025.2/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/energyreader.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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'/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/energycomparison.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 62%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/terminationhelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calcvir.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectorycomparison.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 62%] Built target testutils-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 62%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o 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"--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 62%] Built target plumed_applied_forces-test +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" +[ 62%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target plumed_applied_forces-test +[ 62%] Built target nonbonded-fep-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" @@ -5646,18 +5731,15 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests/electricfield.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/refdata_tests.cpp +[ 62%] Built target testutils-test /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" @@ -5665,47 +5747,23 @@ /usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/bonded.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nonbonded-fep-test.dir/link.d "CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o" "CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target nonbonded-fep-test +[ 62%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/terminationhelper.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target colvars_applied_forces-test +[ 62%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" @@ -5713,12 +5771,17 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target density_fitting_applied_forces-test +[ 62%] Built target nbnxm-gpu-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 62%] Built target qmmm_applied_forces-test +[ 62%] Built target applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -5740,28 +5801,34 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/localatomsetmanager.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 64%] Built target nnpot_applied_forces-test +[ 62%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -5769,23 +5836,30 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrog.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/devicetransfers.cpp -[ 64%] Built target domdec-mpi-test +[ 66%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" @@ -5829,49 +5892,70 @@ /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c 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/usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF CMakeFiles/nbnxm-test.dir/testsystem.cpp.o.d -o CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/testsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/boxmatrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +/build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/testsystem.cpp: In function 'std::pair gmx::test::{anonymous}::combineLJParams(real, real, real, real, gmx::LJCombinationRule)': +/build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/testsystem.cpp:94:80: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 94 | const LJCombinationRule ljCombinationRule) + | ^ +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target domdec-test +[ 66%] Built target fft-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_buffer.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target fft-test +[ 66%] Built target nbnxm-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/extents.cpp -[ 65%] Built target listed_forces-test +[ 66%] Built target listed_forces-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -5879,14 +5963,17 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests 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../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target mdrunutility-test-shared +[ 69%] Built target mdlib-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -5894,48 +5981,38 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/extensions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/nbnxm/tests 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask128.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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'/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target nbnxm-test +[ 69%] Built target mdrunutility-test-shared /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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'/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 65%] Built target hardware-test +[ 69%] Built target hardware-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -5943,11 +6020,19 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/listoflists.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/gausstransform.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 66%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/logger.cpp +[ 70%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" @@ -5955,10 +6040,10 @@ /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/exponentialdistribution.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 67%] Built target awh-test +[ 71%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" @@ -5966,20 +6051,16 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/fixedcapacityvector.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 69%] Built target gpu_utils-test +[ 73%] Built target ewald-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" @@ -5987,11 +6068,13 @@ /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/dofit.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 70%] Built target restraintpotential-test +[ 74%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -5999,15 +6082,10 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 70%] Built target mdspan-test +[ 74%] Built target mdspan-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/multidimarray.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 70%] Built target timing-test +[ 74%] Built target timing-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/seed.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 70%] Built target taskassignment-test +[ 74%] Built target taskassignment-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -6050,12 +6134,15 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/option.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/neldermead.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/tabulatednormaldistribution.cpp -[ 71%] Built target ewald-test +[ 74%] Built target pbcutil-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -6063,44 +6150,39 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 71%] Built target pbcutil-test +[ 74%] Built target table-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/idef.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 71%] Built target table-test +[ 74%] Built target pull-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -6108,19 +6190,13 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/entropy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/idef.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 71%] Built target compat-test +[ 75%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -6138,11 +6217,13 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests/gmx_chi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformintdistribution.cpp +/usr/bin/c++ -g -O2 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 73%] Built target mdtypes-test +[ 76%] Built target utility-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -6150,45 +6231,38 @@ /usr/bin/make -f 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CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/strconvert.cpp -[ 74%] Built target topology-test +[ 76%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/wholemoleculetransform.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genion.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 74%] Built target pdb2gmx1-test +[ 78%] Built target options-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -6196,11 +6270,11 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/autocorr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringutil.cpp.o -MF CMakeFiles/utility-test.dir/stringutil.cpp.o.d -o CMakeFiles/utility-test.dir/stringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/stringutil.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 74%] Built target gmxana-test +[ 78%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -6208,16 +6282,11 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 74%] Built target pdb2gmx2-test +[ 78%] Built target gmxana-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -6225,39 +6294,44 @@ 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/expfit.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textwriter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/leapfrog.cpp.o" 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_memory.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 76%] Built target mdlib-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +[ 78%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/energyterm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/mock_datamodule.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 78%] Built target pdb2gmx3-test +[ 78%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_math.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -6265,8 +6339,16 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/dump.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_vector_operations.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/paddedvector.cpp.o -MF CMakeFiles/math-test.dir/paddedvector.cpp.o.d -o CMakeFiles/math-test.dir/paddedvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/paddedvector.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 79%] Built target correlations-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/vectypes.cpp.o -MF CMakeFiles/math-test.dir/vectypes.cpp.o.d -o CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/vectypes.cpp +[ 80%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/checkpoint.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 79%] Built target energyanalysis-test +[ 82%] Built target correlations-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/indexutil.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/confio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/report_methods.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test-with-leaks.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 79%] Built target tool-test-with-leaks +[ 83%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -6318,33 +6389,33 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/make_ndx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 80%] Built target analysisdata-test-shared +[ 84%] Built target tool-test-with-leaks /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -6352,14 +6423,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/checkpoint.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': -/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 - 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) - | ^~~~~~~~~~~~ -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target options-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -6367,34 +6430,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/outputfiles.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_math.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freezegroups.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target mdrun-modules-test +[ 84%] Built target analysisdata-test-shared /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -6402,11 +6443,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/poscalc.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/ewaldsurfaceterm.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/register.cpp.o -MF CMakeFiles/coordinateio-test.dir/register.cpp.o.d -o CMakeFiles/coordinateio-test.dir/register.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/filetypes.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 82%] Built target tool-test +[ 85%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -6414,10 +6463,14 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/minimize.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectioncollection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/requirements.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 83%] Built target mdrun-output-test +[ 87%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -6425,18 +6478,22 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 84%] Built target simd-test +[ 87%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -6444,34 +6501,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/grompp.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setbothtime.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/termination.cpp.o -MF CMakeFiles/mdrun-io-test.dir/termination.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/termination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/termination.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/grompp.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/readinp.cpp +[ 87%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6495,9 +6545,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/settimestep.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 85%] Built target coordinateio-test +[ 87%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -6505,10 +6558,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 85%] Built target mdrun-tpi-test +[ 87%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -6516,20 +6586,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -6537,9 +6593,13 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 87%] Built target mdrun-io-test +[ 87%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" 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/build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -6568,13 +6617,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/fileioxdrserializer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -[ 88%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +[ 87%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -6582,10 +6629,12 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/expandedensemble.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-multisim-test +[ 87%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -6593,10 +6642,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-mpi-pme-test +[ 87%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -6604,11 +6654,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/tngio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 88%] Built target mdrun-multisim-replex-test +[ 87%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6616,13 +6664,13 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/xvgio.cpp.o -MF CMakeFiles/fileio-test.dir/xvgio.cpp.o.d -o CMakeFiles/fileio-test.dir/xvgio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/boxdeformation.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-multisim-replex-equivalence-test -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 88%] Built target mdrun-mpi-pme-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -[ 89%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 88%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -6668,9 +6708,15 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 89%] Built target mdrun-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -6678,22 +6724,24 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 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/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -[ 89%] Built target mdrun-coordination-basic-test +[ 92%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" @@ -6701,9 +6749,11 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 89%] Built target mdrun-coordination-coupling-test +[ 92%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" @@ -6711,9 +6761,12 @@ /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 91%] Built target fileio-test +[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -6721,30 +6774,11 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 92%] Built target mdrun-simulator-comparison-test +[ 92%] Built target mdrun-rotation-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -6752,9 +6786,9 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 92%] Built target mdrun-vsites-test +[ 92%] Built target mdrun-coordination-constraints-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -6762,26 +6796,35 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp +[ 92%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 93%] Built target mdrun-pull-test +[ 92%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 93%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -6789,13 +6832,15 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 93%] Built target nblib-util-test +[ 93%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -6803,105 +6848,100 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/angle.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 93%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp +[ 93%] Built target nblib-util-test +cd 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api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/simstate.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 94%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp 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-I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp [ 96%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic' [ 96%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbnxmsetup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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target plumed_md-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/rdf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 96%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 96%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' [ 96%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/gyrate.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/pargs.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 97%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/hbond.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 98%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 97%] Built target nblib-setup-test +[ 98%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -6910,11 +6950,7 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 98%] Built target trajectoryanalysis-test +[ 98%] Built target nblib-tests cd /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -6984,7 +7020,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -2098 +1: Setting the LD random seed to 1576566247 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7008,14 +7044,14 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 16 % of the run time was spent in pair search, +1: NOTE: 14 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.3 +1: Time: 0.002 0.001 193.1 1: (ns/day) (hour/ns) -1: Performance: 501.741 0.048 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (174 ms) +1: Performance: 504.842 0.048 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (195 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7047,7 +7083,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1837987002 +1: Setting the LD random seed to 1875738047 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7072,10 +7108,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 188.1 +1: Time: 0.001 0.001 184.8 1: (ns/day) (hour/ns) -1: Performance: 798.258 0.030 -1: [ OK ] GmxApiTest.RunnerBasicMD (147 ms) +1: Performance: 808.286 0.030 +1: [ OK ] GmxApiTest.RunnerBasicMD (143 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7111,7 +7147,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -134356999 +1: Setting the LD random seed to -269095176 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7136,9 +7172,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.6 +1: Time: 0.002 0.001 192.8 1: (ns/day) (hour/ns) -1: Performance: 3477.671 0.007 +1: Performance: 3661.878 0.007 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7156,10 +7192,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.5 +1: Time: 0.002 0.001 192.9 1: (ns/day) (hour/ns) -1: Performance: 3480.114 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (146 ms) +1: Performance: 3566.114 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (143 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7191,7 +7227,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1610885369 +1: Setting the LD random seed to -101391425 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7216,9 +7252,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.8 +1: Time: 0.001 0.001 187.9 1: (ns/day) (hour/ns) -1: Performance: 837.620 0.029 +1: Performance: 854.130 0.028 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -7257,11 +7293,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 191.8 +1: Time: 0.001 0.001 192.3 1: (ns/day) (hour/ns) -1: Performance: 857.579 0.028 +1: Performance: 870.589 0.028 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (145 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (141 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7295,7 +7331,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to 1804967423 +1: Setting the LD random seed to -1630011451 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7323,9 +7359,9 @@ 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.4 +1: Time: 0.001 0.001 190.0 1: (ns/day) (hour/ns) -1: Performance: 1204.542 0.020 +1: Performance: 1189.961 0.020 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7343,10 +7379,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.2 +1: Time: 0.001 0.001 187.4 1: (ns/day) (hour/ns) -1: Performance: 560.403 0.043 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (151 ms) +1: Performance: 615.201 0.039 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (147 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7365,7 +7401,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -201359745 +1: Setting the LD random seed to 1433337811 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7386,15 +7422,15 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (134 ms) +1: [ OK ] GmxApiTest.SystemConstruction (131 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (899 ms total) +1: [----------] 9 tests from GmxApiTest (903 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (914 ms total) +1: [==========] 9 tests from 1 test suite ran. (918 ms total) 1: [ PASSED ] 9 tests. 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 0.95 sec test 2 @@ -7424,7 +7460,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -5768715 +2: Setting the LD random seed to -170961185 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7445,7 +7481,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (138 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (135 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7464,7 +7500,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -551683078 +2: Setting the LD random seed to -1095010313 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7485,13 +7521,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (127 ms) -2: [----------] 2 tests from GmxApiTest (265 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (129 ms) +2: [----------] 2 tests from GmxApiTest (264 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (272 ms total) +2: [==========] 2 tests from 1 test suite ran. (270 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.29 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.28 sec test 3 Start 3: NbLibListedForcesTests @@ -7516,8 +7552,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (10 ms) -3: [----------] 8 tests from NBlibTest (11 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (27 ms) +3: [----------] 8 tests from NBlibTest (28 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7574,8 +7610,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (7 ms) +3: [----------] 1 test from LinearChainDataFixture (7 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7655,9 +7691,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (13 ms total) +3: [==========] 44 tests from 22 test suites ran. (38 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.07 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7824,7 +7860,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (1 ms total) +7: [----------] 41 tests from NBlibTest (3 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7865,9 +7901,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (1 ms total) +7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.02 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.05 sec test 8 Start 8: NbLibTprTests @@ -7912,7 +7948,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (20 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -7958,7 +7994,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (8 ms) +8: [ OK ] TprReaderTest.Spc2Reads (10 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8031,12 +8067,12 @@ 8: 8: This run will generate roughly 0 Mb of data 8: [ OK ] TprReaderTest.FCfromTprDataWorks (9 ms) -8: [----------] 4 tests from TprReaderTest (36 ms total) +8: [----------] 4 tests from TprReaderTest (49 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (47 ms total) +8: [==========] 4 tests from 1 test suite ran. (60 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.07 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.08 sec test 9 Start 9: NbLibIntegrationTests @@ -8086,12 +8122,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (7 ms total) +9: [----------] 20 tests from NBlibTest (5 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (7 ms total) +9: [==========] 20 tests from 1 test suite ran. (5 ms total) 9: [ PASSED ] 20 tests. - 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.03 sec + 9/92 Test #9: NbLibIntegrationTests ..................... Passed 0.02 sec test 10 Start 10: NbLibIntegratorTests @@ -8138,7 +8174,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -8247,7 +8283,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (7 ms total) +11: [----------] 37 tests from ReferenceDataTest (3 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8286,12 +8322,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (1 ms total) +11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (12 ms total) +11: [==========] 75 tests from 7 test suites ran. (6 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8302,8 +8338,8 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (1 ms total) @@ -8741,7 +8777,7 @@ 13: [ OK ] ArrayRefTest/14.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/14.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -13: [----------] 9 tests from ArrayRefTest/14 (0 ms total) +13: [----------] 9 tests from ArrayRefTest/14 (5 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/15, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/15.MakeWithAssignmentWorks @@ -9039,7 +9075,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (0 ms total) +13: [----------] 7 tests from LoggerTest (1 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9353,12 +9389,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (9 ms total) +13: [==========] 420 tests from 65 test suites ran. (12 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.04 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.07 sec test 14 Start 14: UtilityMpiUnitTests @@ -9369,15 +9405,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (1 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (1 ms total) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (1 ms total) +14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 Start 15: GmxlibTests @@ -9531,7 +9567,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (10 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (12 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -9549,7 +9585,7 @@ 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (11 ms total) +15: [==========] 78 tests from 2 test suites ran. (13 ms total) 15: [ PASSED ] 78 tests. 15/92 Test #15: GmxlibTests ............................... Passed 0.04 sec test 16 @@ -9748,7 +9784,7 @@ 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 16: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -16: [----------] 28 tests from WithParameters/ConstraintsTest (14 ms total) +16: [----------] 28 tests from WithParameters/ConstraintsTest (15 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 @@ -9773,7 +9809,7 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) @@ -9782,8 +9818,8 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (13 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9975,7 +10011,7 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 @@ -9986,7 +10022,7 @@ 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -10269,7 +10305,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (5 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -10552,7 +10588,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10835,7 +10871,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -11118,7 +11154,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (6 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -11401,7 +11437,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -11684,7 +11720,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (20 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (4 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -11713,12 +11749,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (91 ms total) +16: [==========] 1032 tests from 27 test suites ran. (76 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.18 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.17 sec test 17 Start 17: AwhTest @@ -11738,27 +11774,27 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (0 ms) -17: [----------] 1 test from BiasTest (0 ms total) +17: [ OK ] BiasTest.DetectsCovering (1 ms) +17: [----------] 1 test from BiasTest (1 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (1 ms) -17: [----------] 1 test from biasGridTest (1 ms total) +17: [ OK ] biasGridTest.neighborhood (2 ms) +17: [----------] 1 test from biasGridTest (2 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (2 ms) +17: [ OK ] BiasSharingTest.SharingWorks (22 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (10 ms) -17: [----------] 2 tests from BiasSharingTest (13 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (17 ms) +17: [----------] 2 tests from BiasSharingTest (40 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering 17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -11777,7 +11813,7 @@ 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (3 ms total) +17: [----------] 8 tests from WithParameters/BiasTest (4 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -11793,14 +11829,14 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (17 ms total) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (21 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 @@ -11808,13 +11844,13 @@ 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (15 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (53 ms total) +17: [==========] 27 tests from 10 test suites ran. (89 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.07 sec +17/92 Test #17: AwhTest ................................... Passed 0.11 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11869,7 +11905,7 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) 18: 18: [----------] Global test environment tear-down 18: [==========] 18 tests from 4 test suites ran. (2 ms total) @@ -11890,7 +11926,7 @@ 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) +19: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11919,7 +11955,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -807675945 +19: Setting the LD random seed to -503318891 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11932,7 +11968,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11957,7 +11993,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -540281861 +19: Setting the LD random seed to 1005436317 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11970,7 +12006,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (5 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11995,7 +12031,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -1107300385 +19: Setting the LD random seed to 1539275775 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -12008,7 +12044,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (5 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -12033,7 +12069,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -426057793 +19: Setting the LD random seed to -272892161 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12055,7 +12091,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (16 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -12091,7 +12127,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -18088977 +19: Setting the LD random seed to -2368528 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12115,7 +12151,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (15 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12139,7 +12175,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -19: Setting the LD random seed to -1241785930 +19: Setting the LD random seed to -1075069043 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12153,8 +12189,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (25 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (5 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (56 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12175,7 +12211,7 @@ 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (0 ms total) +19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12188,9 +12224,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (26 ms total) +19: [==========] 21 tests from 5 test suites ran. (58 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.08 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12237,7 +12273,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -1963393638 +20: Setting the LD random seed to -541334153 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12250,10 +12286,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (11 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (7 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (12 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12280,7 +12316,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -672604355 +20: Setting the LD random seed to -37765125 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12293,7 +12329,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12318,7 +12354,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -54259714 +20: Setting the LD random seed to 1476394460 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12331,7 +12367,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12356,7 +12392,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -35133642 +20: Setting the LD random seed to -265496785 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12369,7 +12405,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (5 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12394,7 +12430,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -31941925 +20: Setting the LD random seed to -136580161 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12407,8 +12443,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (18 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (5 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (25 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12437,7 +12473,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -37749765 +20: Setting the LD random seed to -82453261 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12450,7 +12486,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (5 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12475,7 +12511,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -299147273 +20: Setting the LD random seed to -537657349 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12488,7 +12524,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (4 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12513,7 +12549,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -269058051 +20: Setting the LD random seed to -543969505 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12526,7 +12562,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (7 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (20 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12551,7 +12587,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -20: Setting the LD random seed to -604295189 +20: Setting the LD random seed to -1078200765 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12573,13 +12609,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (12 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (28 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (21 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (51 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (53 ms total) +20: [==========] 16 tests from 4 test suites ran. (89 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.07 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.11 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -12729,7 +12765,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 2011036539 +21: Setting the LD random seed to 2121907485 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -12742,7 +12778,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 2094006269 +21: Setting the LD random seed to -135305282 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -12762,7 +12798,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1898252609 +21: Setting the LD random seed to -838995970 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12782,7 +12818,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -139512834 +21: Setting the LD random seed to 2079312861 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12800,7 +12836,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -14172257 +21: Setting the LD random seed to 1962236399 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -12812,7 +12848,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1078018053 +21: Setting the LD random seed to 536334159 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -12837,13 +12873,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (181 ms) -21: [----------] 8 tests from PlumedOptionsTest (182 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (202 ms) +21: [----------] 8 tests from PlumedOptionsTest (203 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (182 ms total) +21: [==========] 8 tests from 1 test suite ran. (203 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.20 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.23 sec test 22 Start 22: PlumedMDTests @@ -12864,12 +12900,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (12 ms total) +22: [==========] 2 tests from 1 test suite ran. (6 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.03 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.02 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -12923,7 +12959,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -38405382 +23: Setting the LD random seed to -541076770 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12961,7 +12997,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -1048577 +23: Setting the LD random seed to -1074024075 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -12999,7 +13035,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -2014324745 +23: Setting the LD random seed to -277090860 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13021,7 +13057,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (15 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (14 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -13057,7 +13093,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to -1212460081 +23: Setting the LD random seed to -1074365505 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -13081,8 +13117,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (12 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (41 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (13 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (40 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -13306,7 +13342,7 @@ 25: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 25: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from Polarize/ListedForcesTest (2 ms total) +25: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 25: 25: [----------] 18 tests from Restraints/ListedForcesTest 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -13345,7 +13381,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -13414,7 +13450,7 @@ 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (30 ms total) +25: [==========] 132 tests from 9 test suites ran. (28 ms total) 25: [ PASSED ] 132 tests. 25/92 Test #25: ListedForcesTest .......................... Passed 0.06 sec test 26 @@ -13506,29 +13542,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (7 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -13698,13 +13734,13 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch @@ -14034,9 +14070,9 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch @@ -14597,10 +14633,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (339 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (360 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (340 ms total) +26: [==========] 383 tests from 4 test suites ran. (361 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -14801,7 +14837,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.39 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.40 sec test 27 Start 27: NbnxmGpuTests @@ -14811,7 +14847,7 @@ 27: [==========] Running 0 tests from 0 test suites. 27: [==========] 0 tests from 0 test suites ran. (0 ms total) 27: [ PASSED ] 0 tests. -27/92 Test #27: NbnxmGpuTests ............................. Passed 0.02 sec +27/92 Test #27: NbnxmGpuTests ............................. Passed 0.03 sec test 28 Start 28: CommandLineUnitTests @@ -14822,12 +14858,12 @@ 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) +28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) +28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) +28: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -14888,7 +14924,7 @@ 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -28: [----------] 13 tests from CommandLineParserTest (0 ms total) +28: [----------] 13 tests from CommandLineParserTest (1 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -14960,10 +14996,10 @@ 28: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 28: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 28: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -28: [----------] 22 tests from ParseCommonArgsTest (1 ms total) +28: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (5 ms total) +28: [==========] 60 tests from 7 test suites ran. (9 ms total) 28: [ PASSED ] 60 tests. 28/92 Test #28: CommandLineUnitTests ...................... Passed 0.03 sec test 29 @@ -15012,19 +15048,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (12 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (12 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (1 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (1 ms) -30: [----------] 4 tests from HaloExchangeTest (28 ms total) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (2 ms) +30: [----------] 4 tests from HaloExchangeTest (4 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (28 ms total) +30: [==========] 4 tests from 1 test suite ran. (4 ms total) 30: [ PASSED ] 4 tests. -30/92 Test #30: DomDecMpiTests ............................ Passed 0.05 sec +30/92 Test #30: DomDecMpiTests ............................ Passed 0.04 sec test 31 Start 31: EwaldUnitTests @@ -15062,13 +15098,13 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -15080,11 +15116,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -15100,7 +15136,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline @@ -15116,7 +15152,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15136,9 +15172,9 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -15154,7 +15190,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline @@ -15192,7 +15228,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -15224,7 +15260,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -15265,7 +15301,7 @@ 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (78 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (99 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16211,7 +16247,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 @@ -16225,11 +16261,11 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 @@ -16239,13 +16275,13 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 @@ -16256,10 +16292,10 @@ 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (26 ms total) +31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (23 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (139 ms total) +31: [==========] 407 tests from 9 test suites ran. (157 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -16358,7 +16394,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.17 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.20 sec test 32 Start 32: FFTUnitTests @@ -16369,15 +16405,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (2 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (3 ms) -32: [----------] 2 tests from ManyFFTTest (6 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (7 ms) +32: [----------] 2 tests from ManyFFTTest (13 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (1 ms) -32: [----------] 1 test from FFTTest (1 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +32: [----------] 1 test from FFTTest (2 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -16387,9 +16423,9 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -16397,10 +16433,10 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (8 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 @@ -16410,9 +16446,9 @@ 32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (18 ms total) +32: [==========] 15 tests from 4 test suites ran. (33 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.04 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.07 sec test 33 Start 33: GpuUtilsUnitTests @@ -16640,14 +16676,14 @@ 34: 34: [----------] 4 tests from HardwareTopologyTest 34: [ RUN ] HardwareTopologyTest.Execute -34: [ OK ] HardwareTopologyTest.Execute (6 ms) +34: [ OK ] HardwareTopologyTest.Execute (13 ms) 34: [ RUN ] HardwareTopologyTest.HwlocExecute -34: [ OK ] HardwareTopologyTest.HwlocExecute (6 ms) +34: [ OK ] HardwareTopologyTest.HwlocExecute (11 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (6 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (9 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (5 ms) -34: [----------] 4 tests from HardwareTopologyTest (24 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (9 ms) +34: [----------] 4 tests from HardwareTopologyTest (44 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -16670,12 +16706,12 @@ 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 @@ -16684,7 +16720,7 @@ 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 @@ -16695,26 +16731,26 @@ 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (0 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (34 ms total) +34: [==========] 22 tests from 10 test suites ran. (60 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.05 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.08 sec test 35 Start 35: MathUnitTests @@ -16778,7 +16814,7 @@ 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (1 ms total) +35: [----------] 8 tests from ComplexNumberTest (0 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -16832,18 +16868,18 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (25 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (14 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (19 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationCorrect 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (46 ms total) +35: [----------] 14 tests from DensitySimilarityTest (30 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -16922,7 +16958,7 @@ 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 35: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 35: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -35: [----------] 21 tests from FunctionTest (1 ms total) +35: [----------] 21 tests from FunctionTest (0 ms total) 35: 35: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 35: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -17503,9 +17539,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (65 ms total) +35: [==========] 328 tests from 41 test suites ran. (48 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.09 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.07 sec test 36 Start 36: MdrunUtilityUnitTests @@ -17562,12 +17598,12 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (2 ms total) +36: [----------] 17 tests from ThreadAffinityTest (3 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (2 ms total) +36: [==========] 21 tests from 2 test suites ran. (3 ms total) 36: [ PASSED ] 21 tests. -36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.01 sec +36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 Start 37: MdrunUtilityMpiUnitTests @@ -17578,40 +17614,40 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (13 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (35 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (37 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (38 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (11 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (20 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (21 ms) +37: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (17 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (3 ms) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (65 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (88 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (15 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (191 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (21 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (8 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (2 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (21 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (56 ms total) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (6 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (145 ms total) +37: [==========] 13 tests from 2 test suites ran. (198 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.17 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.21 sec test 38 Start 38: MDSpanTests @@ -17864,7 +17900,7 @@ 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks1 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 -39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 (2 ms) +39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers2numRanks3 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenASubscriberUsesEventually/numSubscribers3numRanks1 @@ -17897,7 +17933,7 @@ 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) +39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -17933,7 +17969,7 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (6 ms total) +39: [==========] 97 tests from 7 test suites ran. (4 ms total) 39: [ PASSED ] 97 tests. 39/92 Test #39: MdtypesUnitTest ........................... Passed 0.02 sec test 40 @@ -17965,8 +18001,8 @@ 40: [ RUN ] HelpManagerTest.HandlesSubTopics 40: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 40: [ RUN ] HelpManagerTest.HandlesInvalidTopics -40: [ OK ] HelpManagerTest.HandlesInvalidTopics (1 ms) -40: [----------] 3 tests from HelpManagerTest (1 ms total) +40: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) +40: [----------] 3 tests from HelpManagerTest (0 ms total) 40: 40: [----------] 2 tests from HelpTopicFormattingTest 40: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic @@ -18001,9 +18037,9 @@ 40: [----------] 11 tests from HelpWriterContextTest (0 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (3 ms total) +40: [==========] 22 tests from 4 test suites ran. (1 ms total) 40: [ PASSED ] 22 tests. -40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec +40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.01 sec test 41 Start 41: OptionsUnitTests @@ -18291,7 +18327,7 @@ 41: [----------] 7 tests from TreeValueSupportTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 112 tests from 18 test suites ran. (2 ms total) +41: [==========] 112 tests from 18 test suites ran. (3 ms total) 41: [ PASSED ] 112 tests. 41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 @@ -18316,7 +18352,7 @@ 42: 42: [----------] 5 tests from PbcTest 42: [ RUN ] PbcTest.CalcShiftsWorks -42: [ OK ] PbcTest.CalcShiftsWorks (0 ms) +42: [ OK ] PbcTest.CalcShiftsWorks (1 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 42: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -18325,7 +18361,7 @@ 42: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 42: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 42: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -42: [----------] 5 tests from PbcTest (0 ms total) +42: [----------] 5 tests from PbcTest (1 ms total) 42: 42: [----------] 2 tests from PbcEnumsTest 42: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -18389,12 +18425,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (4 ms total) +42: [==========] 37 tests from 5 test suites ran. (9 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec test 43 Start 43: RandomUnitTests @@ -18458,8 +18494,8 @@ 43: 43: [----------] 1 test from TabulatedNormalDistributionTableTest 43: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties -43: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (1 ms) -43: [----------] 1 test from TabulatedNormalDistributionTableTest (1 ms total) +43: [ OK ] TabulatedNormalDistributionTableTest.HasValidProperties (0 ms) +43: [----------] 1 test from TabulatedNormalDistributionTableTest (0 ms total) 43: 43: [----------] 6 tests from ThreeFry2x64Test 43: [ RUN ] ThreeFry2x64Test.Logical @@ -18522,7 +18558,7 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (2 ms total) +43: [==========] 44 tests from 10 test suites ran. (1 ms total) 43: [ PASSED ] 44 tests. 43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 @@ -18541,7 +18577,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 1 test from 1 test suite ran. (0 ms total) 44: [ PASSED ] 1 test. -44/92 Test #44: RestraintTests ............................ Passed 0.01 sec +44/92 Test #44: RestraintTests ............................ Passed 0.02 sec test 45 Start 45: TableUnitTests @@ -18556,7 +18592,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (5 ms) +45: [ OK ] SplineTableTest/0.LJ12 (6 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -18564,14 +18600,14 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (9 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions -45: [ OK ] SplineTableTest/0.ThreeFunctions (10 ms) +45: [ OK ] SplineTableTest/0.ThreeFunctions (11 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (8 ms) -45: [----------] 10 tests from SplineTableTest/0 (37 ms total) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (9 ms) +45: [----------] 10 tests from SplineTableTest/0 (42 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 45: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -18597,7 +18633,7 @@ 45: [----------] 10 tests from SplineTableTest/1 (6 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (43 ms total) +45: [==========] 20 tests from 2 test suites ran. (49 ms total) 45: [ PASSED ] 20 tests. 45/92 Test #45: TableUnitTests ............................ Passed 0.06 sec test 46 @@ -18704,7 +18740,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18716,7 +18752,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (1 ms) +48: [ OK ] IndexTest.WriteIndexWorks (3 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -18728,8 +18764,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) -48: [----------] 3 tests from IndexTest (5 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) +48: [----------] 3 tests from IndexTest (11 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -19023,15 +19059,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (4 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (12 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (11 ms total) +48: [==========] 153 tests from 10 test suites ran. (26 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.03 sec +48/92 Test #48: TopologyTest .............................. Passed 0.05 sec test 49 Start 49: PullTest @@ -19064,9 +19100,9 @@ 49: [----------] 10 tests from PullTest (0 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 10 tests from 1 test suite ran. (0 ms total) +49: [==========] 10 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 10 tests. -49/92 Test #49: PullTest .................................. Passed 0.01 sec +49/92 Test #49: PullTest .................................. Passed 0.02 sec test 50 Start 50: SimdUnitTests @@ -19469,23 +19505,23 @@ 50: [ RUN ] SimdMathTest.sqrtUnsafe 50: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 50: [ RUN ] SimdMathTest.inv -50: [ OK ] SimdMathTest.inv (0 ms) +50: [ OK ] SimdMathTest.inv (1 ms) 50: [ RUN ] SimdMathTest.maskzInv 50: [ OK ] SimdMathTest.maskzInv (0 ms) 50: [ RUN ] SimdMathTest.cbrt 50: [ OK ] SimdMathTest.cbrt (0 ms) 50: [ RUN ] SimdMathTest.invcbrt -50: [ OK ] SimdMathTest.invcbrt (0 ms) +50: [ OK ] SimdMathTest.invcbrt (1 ms) 50: [ RUN ] SimdMathTest.log2 50: [ OK ] SimdMathTest.log2 (0 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 -50: [ OK ] SimdMathTest.exp2 (0 ms) +50: [ OK ] SimdMathTest.exp2 (1 ms) 50: [ RUN ] SimdMathTest.exp2Unsafe 50: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 50: [ RUN ] SimdMathTest.exp -50: [ OK ] SimdMathTest.exp (0 ms) +50: [ OK ] SimdMathTest.exp (1 ms) 50: [ RUN ] SimdMathTest.expUnsafe 50: [ OK ] SimdMathTest.expUnsafe (0 ms) 50: [ RUN ] SimdMathTest.pow @@ -19501,7 +19537,7 @@ 50: [ RUN ] SimdMathTest.cos 50: [ OK ] SimdMathTest.cos (0 ms) 50: [ RUN ] SimdMathTest.tan -50: [ OK ] SimdMathTest.tan (0 ms) +50: [ OK ] SimdMathTest.tan (1 ms) 50: [ RUN ] SimdMathTest.asin 50: [ OK ] SimdMathTest.asin (0 ms) 50: [ RUN ] SimdMathTest.acos @@ -19523,7 +19559,7 @@ 50: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.invSingleAccuracy -50: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.cbrtSingleAccuracy 50: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invcbrtSingleAccuracy @@ -19533,11 +19569,11 @@ 50: [ RUN ] SimdMathTest.logSingleAccuracy 50: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracy -50: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 50: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracy -50: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) +50: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 50: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 50: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 50: [ RUN ] SimdMathTest.powSingleAccuracy @@ -19566,7 +19602,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (14 ms total) +50: [----------] 56 tests from SimdMathTest (33 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -19718,9 +19754,9 @@ 50: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 288 tests from 22 test suites ran. (15 ms total) +50: [==========] 288 tests from 22 test suites ran. (35 ms total) 50: [ PASSED ] 288 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.03 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.06 sec test 51 Start 51: CompatibilityHelpersTests @@ -19809,7 +19845,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (382 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (400 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -19824,8 +19860,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (190 ms) -52: [----------] 2 tests from GmxChiTest (638 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (199 ms) +52: [----------] 2 tests from GmxChiTest (667 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -20137,12 +20173,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (9 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (657 ms total) +52: [==========] 31 tests from 4 test suites ran. (687 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 0.67 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.70 sec test 53 Start 53: GmxPreprocessTests @@ -20160,7 +20196,7 @@ 53: [ RUN ] GenconfTest.nbox_Works 53: [ OK ] GenconfTest.nbox_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works -53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) +53: [ OK ] GenconfTest.nbox_norenumber_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works 53: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_rot_Works @@ -20176,7 +20212,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (1 ms) +53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) 53: [----------] 4 tests from GenconfTest (4 ms total) 53: 53: [----------] 2 tests from GenionTest @@ -20227,7 +20263,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to 1457118281 +53: Setting the LD random seed to -136527874 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20247,7 +20283,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (171 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (169 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -20279,7 +20315,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to 2138963047 +53: Setting the LD random seed to 1742428159 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -20296,8 +20332,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (131 ms) -53: [----------] 2 tests from GenionTest (302 ms total) +53: [ OK ] GenionTest.NoIonPlacement (123 ms) +53: [----------] 2 tests from GenionTest (292 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -20315,8 +20351,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) -53: [----------] 1 test from GenRestrTest (1 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) +53: [----------] 1 test from GenRestrTest (0 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -20385,7 +20421,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -53: Setting the LD random seed to -1140982329 +53: Setting the LD random seed to -54052865 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20393,7 +20429,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -14942595 +53: Setting gen_seed to -270555137 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20439,7 +20475,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -38420491 +53: Setting the LD random seed to -1912603677 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20447,7 +20483,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -805442129 +53: Setting gen_seed to 1542183518 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20465,7 +20501,7 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -163684367 +53: Setting the LD random seed to -106201393 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -20473,7 +20509,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2147418107 +53: Setting gen_seed to -629669898 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -20489,8 +20525,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (5 ms) -53: [----------] 3 tests from GromppDirectiveTest (11 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (11 ms) +53: [----------] 3 tests from GromppDirectiveTest (16 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -20735,7 +20771,7 @@ 53: 53: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 53: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) +53: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (8 ms) 53: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: @@ -20744,9 +20780,9 @@ 53: 53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey -53: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) +53: [ OK ] GetIrTest.RejectsValueWithoutKey (7 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (4 ms) +53: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (8 ms) 53: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: @@ -20871,16 +20907,16 @@ 53: 53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) +53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (4 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (8 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: @@ -21007,7 +21043,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (68 ms total) +53: [----------] 35 tests from GetIrTest (82 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -21050,7 +21086,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (3 ms) +53: [ OK ] SolvateTest.cs_box_Works (2 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -21229,7 +21265,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (44 ms) +53: [ OK ] SolvateTest.update_Topology_Works (42 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -21271,7 +21307,7 @@ 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -53: [----------] 6 tests from SolvateTest (81 ms total) +53: [----------] 6 tests from SolvateTest (79 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -21685,7 +21721,7 @@ 53: Read 252 atoms 53: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 53: No velocities found -53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 53: 53: Select a group for output: @@ -21708,7 +21744,7 @@ 53: box volume : 338.10 (nm^3) 53: shift : 0.212 1.187 3.527 (nm) 53: new center : 4.028 2.819 3.723 (nm) -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -21872,7 +21908,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22011,7 +22047,7 @@ 53: WARNING: No boxtype specified - distance condition applied in each dimension. 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? -53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (1 ms) 53: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 53: Note that major changes are planned in future for editconf, to improve usability and utility. 53: Read 252 atoms @@ -22164,7 +22200,7 @@ 53: If the molecule rotates the actual distance will be smaller. You might want 53: to use a cubic box instead, or why not try a dodecahedron today? 53: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (60 ms total) +53: [----------] 45 tests from SinglePeptideFragments/EditconfTest (58 ms total) 53: 53: [----------] 16 tests from CorrectVelocity/MaxwellTest 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 @@ -22203,15 +22239,15 @@ 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to -157518226 +53: Setting the LD random seed to 1809842047 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (8 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to 1875635824 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (5 ms) +53: Setting the LD random seed to -68290817 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22233,7 +22269,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1500807206 +53: Setting the LD random seed to -1145385733 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22241,7 +22277,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -9144777 +53: Setting gen_seed to -73924741 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22257,7 +22293,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22279,7 +22315,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1077952595 +53: Setting the LD random seed to -47191045 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22287,7 +22323,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -167913478 +53: Setting gen_seed to 327122411 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22303,7 +22339,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22325,7 +22361,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -283149891 +53: Setting the LD random seed to 2145361661 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22333,7 +22369,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1561433102 +53: Setting gen_seed to -109263139 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22349,7 +22385,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22371,7 +22407,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -2048459853 +53: Setting the LD random seed to -134416434 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22379,7 +22415,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1073750129 +53: Setting gen_seed to 1298131838 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22395,12 +22431,12 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (4 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to 1996217851 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (8 ms) +53: Setting the LD random seed to 1844311795 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -541081605 +53: Setting the LD random seed to 2143223727 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22408,15 +22444,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -373823499 +53: Setting gen_seed to -274466 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -12255813 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (10 ms) +53: Setting the LD random seed to -2099236 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -285409349 +53: Setting the LD random seed to -23135249 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22424,12 +22460,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -536904244 +53: Setting gen_seed to -104857889 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to 2037365750 +53: Setting the LD random seed to -107289089 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22437,12 +22473,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1312485363 +53: Setting gen_seed to -143189041 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -142606467 +53: Setting the LD random seed to 399507303 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22450,12 +22486,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1476399105 +53: Setting gen_seed to -134275109 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -277378617 +53: Setting the LD random seed to 1923592188 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22463,12 +22499,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1091584001 +53: Setting gen_seed to -141607201 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -42500785 +53: Setting the LD random seed to -1210496003 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22476,12 +22512,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -407097535 +53: Setting gen_seed to 2147348415 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (9 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to 2129065854 +53: Setting the LD random seed to -573188197 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22489,12 +22525,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2012899286 +53: Setting gen_seed to -573199419 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -270161419 +53: Setting the LD random seed to -302260994 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22502,10 +22538,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -19301109 +53: Setting gen_seed to -295425 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22527,7 +22563,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2143181817 +53: Setting the LD random seed to -33689601 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22535,7 +22571,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -33571713 +53: Setting gen_seed to -186222595 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22573,7 +22609,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -307207 +53: Setting the LD random seed to 2132725751 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22581,7 +22617,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -38143018 +53: Setting gen_seed to -1744871587 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22599,14 +22635,14 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to -1409287681 +53: Setting the LD random seed to 1744273341 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -545784497 +53: Setting the LD random seed to 2009853951 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22614,7 +22650,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -453026244 +53: Setting gen_seed to -538110089 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22632,12 +22668,12 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to 518342494 +53: Setting the LD random seed to -33826230 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (10 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (9 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -22659,7 +22695,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -268517521 +53: Setting the LD random seed to -1343496709 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -22667,7 +22703,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -1195379205 +53: Setting gen_seed to -20979741 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -22685,16 +22721,16 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -139004069 +53: Setting the LD random seed to 2142744315 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (10 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (199 ms total) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (195 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 260 tests from 16 test suites ran. (746 ms total) +53: [==========] 260 tests from 16 test suites ran. (747 ms total) 53: [ PASSED ] 220 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -22826,7 +22862,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22909,7 +22945,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -22988,7 +23024,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23069,7 +23105,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23152,7 +23188,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23321,7 +23357,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23403,7 +23439,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23573,7 +23609,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23736,7 +23772,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -23979,7 +24015,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24148,7 +24184,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24230,7 +24266,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24400,7 +24436,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -24806,7 +24842,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25057,7 +25093,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -25227,13 +25263,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (703 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (730 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (703 ms total) +54: [==========] 30 tests from 1 test suite ran. (730 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.72 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.75 sec test 55 Start 55: Pdb2gmx2Test @@ -25458,7 +25494,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (48 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25677,7 +25713,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (34 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -25892,7 +25928,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26328,7 +26364,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26769,7 +26805,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -26987,7 +27023,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27207,7 +27243,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (49 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27429,7 +27465,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27645,7 +27681,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -27864,7 +27900,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28079,7 +28115,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28296,7 +28332,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28515,7 +28551,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28734,7 +28770,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -28956,7 +28992,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29174,7 +29210,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (29 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29394,7 +29430,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -29616,8 +29652,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (517 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (665 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -29845,7 +29881,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (30 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30074,7 +30110,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30299,7 +30335,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30526,7 +30562,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (29 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30755,7 +30791,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -30984,7 +31020,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (31 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31216,7 +31252,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31444,7 +31480,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31674,7 +31710,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -31906,7 +31942,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32132,7 +32168,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32361,7 +32397,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32586,7 +32622,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -32813,7 +32849,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33042,7 +33078,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33271,7 +33307,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33503,7 +33539,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33731,7 +33767,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -33961,7 +33997,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -34193,13 +34229,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (502 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (606 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (1021 ms total) +55: [==========] 40 tests from 2 test suites ran. (1271 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.04 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.29 sec test 56 Start 56: Pdb2gmx3Test @@ -34299,7 +34335,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34393,7 +34429,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34483,7 +34519,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34575,7 +34611,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34669,7 +34705,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34763,7 +34799,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -34953,7 +34989,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -35048,7 +35084,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -35145,8 +35181,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (56 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (285 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (307 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -35224,8 +35260,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -35325,7 +35361,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35426,7 +35462,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35523,7 +35559,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35622,7 +35658,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35723,7 +35759,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35810,7 +35846,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -35911,7 +35947,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36015,7 +36051,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36115,7 +36151,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36217,7 +36253,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36321,7 +36357,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (53 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36411,8 +36447,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (277 ms total) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (297 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -36526,7 +36562,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36720,7 +36756,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (16 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (23 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -36832,7 +36868,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (28 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37026,7 +37062,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37144,7 +37180,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (28 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37382,7 +37418,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37639,8 +37675,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (144 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (182 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -37784,7 +37820,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (19 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -37926,7 +37962,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (17 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38068,7 +38104,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (19 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38210,8 +38246,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (47 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (19 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (75 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -38468,7 +38504,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (158 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (166 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38735,7 +38771,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (251 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (254 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -38822,13 +38858,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (44 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (498 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (43 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (507 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1263 ms total) +56: [==========] 39 tests from 6 test suites ran. (1382 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.28 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.40 sec test 57 Start 57: CorrelationsTest @@ -38839,26 +38875,26 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (13 ms) +57: [ OK ] AutocorrTest.EacNormal (11 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (7 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (9 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (18 ms) +57: [ OK ] AutocorrTest.EacCos (19 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (28 ms) +57: [ OK ] AutocorrTest.EacVector (33 ms) 57: [ RUN ] AutocorrTest.EacRcross -57: [ OK ] AutocorrTest.EacRcross (0 ms) +57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (27 ms) +57: [ OK ] AutocorrTest.EacP0 (44 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (27 ms) +57: [ OK ] AutocorrTest.EacP1 (37 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (55 ms) +57: [ OK ] AutocorrTest.EacP2 (76 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (5 ms) +57: [ OK ] AutocorrTest.EacP3 (6 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (29 ms) -57: [----------] 10 tests from AutocorrTest (215 ms total) +57: [ OK ] AutocorrTest.EacP4 (39 ms) +57: [----------] 10 tests from AutocorrTest (280 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 @@ -38872,16 +38908,16 @@ 57: [ RUN ] ExpfitTest.EffnEXP7 57: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (15 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (16 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (2 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (2 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (5 ms) +57: [ OK ] ExpfitTest.EffnVAC (6 ms) 57: [ RUN ] ExpfitTest.EffnPRES 57: [ OK ] ExpfitTest.EffnPRES (10 ms) -57: [----------] 10 tests from ExpfitTest (49 ms total) +57: [----------] 10 tests from ExpfitTest (52 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -38889,9 +38925,9 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (271 ms total) +57: [==========] 21 tests from 3 test suites ran. (338 ms total) 57: [ PASSED ] 21 tests. -57/92 Test #57: CorrelationsTest .......................... Passed 0.29 sec +57/92 Test #57: CorrelationsTest .......................... Passed 0.35 sec test 58 Start 58: AnalysisDataUnitTests @@ -38926,7 +38962,7 @@ 58: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/0 (3 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = gmx::test::(anonymous namespace)::DataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -38945,7 +38981,7 @@ 58: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = gmx::test::(anonymous namespace)::MultipointInputData 58: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -38964,7 +39000,7 @@ 58: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/2 (4 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = gmx::test::(anonymous namespace)::MultipointDataSetsInputData 58: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -38983,7 +39019,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -38994,7 +39030,7 @@ 58: [ OK ] AnalysisArrayDataTest.CanSetXAxis (0 ms) 58: [ RUN ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount 58: [ OK ] AnalysisArrayDataTest.CanSetXAxisBeforeRowCount (0 ms) -58: [----------] 4 tests from AnalysisArrayDataTest (1 ms total) +58: [----------] 4 tests from AnalysisArrayDataTest (0 ms total) 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest @@ -39009,14 +39045,14 @@ 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (5 ms total) +58: [----------] 6 tests from AverageModuleTest (1 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest 58: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 58: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +58: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 58: 58: [----------] 7 tests from AnalysisHistogramSettingsTest 58: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -39037,19 +39073,19 @@ 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +58: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +58: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) -58: [----------] 3 tests from WeightedHistogramModuleTest (4 ms total) +58: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) +58: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from BinAverageModuleTest 58: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -39058,7 +39094,7 @@ 58: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 58: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 58: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from BinAverageModuleTest (2 ms total) +58: [----------] 3 tests from BinAverageModuleTest (0 ms total) 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -39066,10 +39102,10 @@ 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (1 ms) +58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 58: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -58: [----------] 4 tests from AbstractAverageHistogramTest (3 ms total) +58: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest @@ -39078,12 +39114,12 @@ 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (2 ms total) +58: [----------] 3 tests from LifetimeModuleTest (0 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (40 ms total) +58: [==========] 69 tests from 14 test suites ran. (12 ms total) 58: [ PASSED ] 69 tests. -58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.06 sec +58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.03 sec test 59 Start 59: CoordinateIOTests @@ -39104,8 +39140,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms) -59: [----------] 1 test from OutputSelectorDeathTest (5 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (3 ms) +59: [----------] 1 test from OutputSelectorDeathTest (3 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -39119,7 +39155,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39131,7 +39167,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39143,7 +39179,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (0 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39165,10 +39201,10 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms) +59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (1 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (4 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -39217,7 +39253,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (0 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39229,7 +39265,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) +59: [ OK ] SetAtomsTest.AddsNewAtoms (0 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39241,7 +39277,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) +59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (0 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39253,7 +39289,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) +59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (0 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39265,8 +39301,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) -59: [----------] 5 tests from SetAtomsTest (12 ms total) +59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (0 ms) +59: [----------] 5 tests from SetAtomsTest (4 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -39299,7 +39335,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39311,7 +39347,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39323,7 +39359,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39335,7 +39371,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39347,7 +39383,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (0 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39359,8 +39395,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (2 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (13 ms total) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (0 ms) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (4 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -39374,7 +39410,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39386,7 +39422,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (2 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39398,8 +39434,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (0 ms) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -39432,7 +39468,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39454,7 +39490,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39476,7 +39512,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (1 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39498,8 +39534,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (14 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (1 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (7 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -39513,7 +39549,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39525,7 +39561,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39537,8 +39573,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) +59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (0 ms) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (2 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -39561,7 +39597,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39573,8 +39609,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) +59: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (0 ms) +59: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -39599,7 +39635,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39611,8 +39647,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) -59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) +59: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (0 ms) +59: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (1 ms total) 59: 59: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -39637,7 +39673,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39649,7 +39685,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39661,7 +39697,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (0 ms) 59: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -39673,13 +39709,13 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) +59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (0 ms) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (3 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (80 ms total) +59: [==========] 67 tests from 20 test suites ran. (36 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.10 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.08 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -39701,7 +39737,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -39714,7 +39750,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesDihedrals (2 ms) +60: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 60: Analyzed topology coordinates 60: @@ -39727,7 +39763,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 60: Analyzed topology coordinates 60: @@ -39740,7 +39776,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 60: Analyzed topology coordinates 60: @@ -39753,7 +39789,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -39766,7 +39802,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -39781,7 +39817,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (3 ms) +60: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 60: [ RUN ] AngleModuleTest.ComputesMultipleAngles 60: Analyzed topology coordinates 60: @@ -39794,7 +39830,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -39807,7 +39843,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -39820,7 +39856,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (2 ms) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 60: Analyzed topology coordinates 60: @@ -39833,8 +39869,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) -60: [----------] 11 tests from AngleModuleTest (34 ms total) +60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) +60: [----------] 11 tests from AngleModuleTest (14 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -39845,7 +39881,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -39854,7 +39890,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 1, cmax: 6, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (0 ms) 60: [ RUN ] ClustsizeTest.MolDefaultCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39863,7 +39899,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (0 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39872,7 +39908,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -39881,8 +39917,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -60: [----------] 5 tests from ClustsizeTest (10 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +60: [----------] 5 tests from ClustsizeTest (5 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -39901,7 +39937,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (0 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -39914,10 +39950,10 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (5 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -39925,28 +39961,28 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (4 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (19 ms total) +60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (0 ms) +60: [----------] 4 tests from ConvertTrjModuleTest (10 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -39965,7 +40001,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -39986,7 +40022,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -40003,7 +40039,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -40020,7 +40056,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -40037,7 +40073,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -40054,8 +40090,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (5 ms) -60: [----------] 6 tests from DistanceModuleTest (23 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) +60: [----------] 6 tests from DistanceModuleTest (15 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -40069,7 +40105,7 @@ 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -40138,7 +40174,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (44 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (42 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -40195,8 +40231,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (39 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (83 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (41 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (84 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -40212,7 +40248,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -40294,7 +40330,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -144843565 +60: Setting the LD random seed to -1108553253 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40363,7 +40399,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to 2138567092 +60: Setting the LD random seed to -1377836042 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40392,7 +40428,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (13 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (14 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -40428,7 +40464,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -34652213 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1105199811 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40495,7 +40531,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -315891714 +60: Setting the LD random seed to 989708139 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40560,7 +40596,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -55051269 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 515745191 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40627,7 +40663,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -956630339 +60: Setting the LD random seed to -160761363 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40656,7 +40692,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.molTest (12 ms) +60: [ OK ] MsdModuleTest.molTest (11 ms) 60: [ RUN ] MsdModuleTest.beginFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -40696,7 +40732,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -633546802 +60: Setting the LD random seed to 2146959017 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40725,7 +40761,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.beginFit (12 ms) +60: [ OK ] MsdModuleTest.beginFit (11 ms) 60: [ RUN ] MsdModuleTest.endFit 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -40765,7 +40801,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -42272265 +60: Setting the LD random seed to -268439810 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40837,7 +40873,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -739600565 +60: Setting the LD random seed to -738267690 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -40867,7 +40903,7 @@ 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) -60: [----------] 13 tests from MsdModuleTest (116 ms total) +60: [----------] 13 tests from MsdModuleTest (115 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -40973,7 +41009,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -40986,8 +41022,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (0 ms) +60: [----------] 9 tests from PairDistanceModuleTest (9 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -41002,12 +41038,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (9 ms) +60: [ OK ] RdfModuleTest.BasicTest (11 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -41020,7 +41056,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -41046,8 +41082,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (11 ms) -60: [----------] 5 tests from RdfModuleTest (44 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +60: [----------] 5 tests from RdfModuleTest (51 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -41287,7 +41323,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (2 ms) +60: [ OK ] SelectModuleTest.BasicTest (1 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -41373,7 +41409,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) +60: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) 60: [ RUN ] SelectModuleTest.WritesResidueIndices 60: Analyzed topology coordinates 60: @@ -41386,8 +41422,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) -60: [----------] 8 tests from SelectModuleTest (11 ms total) +60: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) +60: [----------] 8 tests from SelectModuleTest (10 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -41410,7 +41446,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (5 ms total) +60: [----------] 10 tests from SurfaceAreaTest (4 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -41472,7 +41508,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -60: Setting the LD random seed to 2129382271 +60: Setting the LD random seed to -4787225 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -41486,8 +41522,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (141 ms) -60: [----------] 4 tests from TopologyInformation (143 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (142 ms) +60: [----------] 4 tests from TopologyInformation (144 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -43121,7 +43157,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (12 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/46 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/47 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -44045,7 +44081,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44078,7 +44114,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/75 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/76 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44111,7 +44147,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44144,7 +44180,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44210,7 +44246,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44309,7 +44345,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44342,7 +44378,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44507,7 +44543,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/88 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/89 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44540,7 +44576,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -44573,7 +44609,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (13 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (10 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -47907,7 +47943,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1972 ms total) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1928 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47948,7 +47984,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47966,7 +48002,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48020,7 +48056,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48038,7 +48074,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48092,7 +48128,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48110,7 +48146,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/9 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/9 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/10 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48164,7 +48200,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48182,7 +48218,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/13 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/13 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/14 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48236,7 +48272,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48254,7 +48290,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48308,7 +48344,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48326,7 +48362,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48380,7 +48416,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48398,7 +48434,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48452,7 +48488,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48470,7 +48506,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (7 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (6 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48734,7 +48770,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48772,7 +48808,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48830,7 +48866,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48850,7 +48886,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48890,7 +48926,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48910,7 +48946,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48930,7 +48966,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (50 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48950,7 +48986,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -48970,7 +49006,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49010,7 +49046,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/57 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/57 (47 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/58 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49030,7 +49066,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49050,7 +49086,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49070,7 +49106,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49090,7 +49126,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49110,7 +49146,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49148,7 +49184,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49184,7 +49220,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49256,7 +49292,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49274,7 +49310,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49292,7 +49328,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49310,7 +49346,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49346,7 +49382,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/75 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/75 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/76 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49364,7 +49400,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49382,7 +49418,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49400,7 +49436,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49418,7 +49454,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49436,7 +49472,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49454,7 +49490,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49472,7 +49508,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49562,7 +49598,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49580,7 +49616,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49598,7 +49634,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49616,7 +49652,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/90 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/90 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/91 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49652,7 +49688,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (39 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -49706,8 +49742,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (38 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (2964 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (39 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (3031 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -49765,7 +49801,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (160 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (168 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49789,7 +49825,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (6 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -49821,13 +49857,13 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (210 ms total) +60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (38 ms) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (221 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (5697 ms total) +60: [==========] 393 tests from 21 test suites ran. (5688 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.73 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.71 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -49852,8 +49888,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (7 ms) -61: [----------] 1 test from DhdlTest (7 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (5 ms) +61: [----------] 1 test from DhdlTest (5 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -49864,8 +49900,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (10 ms) -61: [----------] 1 test from OriresTest (10 ms total) +61: [ OK ] OriresTest.ExtractOrires (5 ms) +61: [----------] 1 test from OriresTest (6 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -49896,7 +49932,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (1 ms) +61: [ OK ] EnergyTest.ExtractEnergy (2 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49925,7 +49961,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -49955,7 +49991,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -50011,7 +50047,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (7 ms total) +61: [----------] 5 tests from EnergyTest (6 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -50037,7 +50073,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (23 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (163 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50061,7 +50097,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (22 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (108 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -50085,13 +50121,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (24 ms) -61: [----------] 3 tests from ViscosityTest (71 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (119 ms) +61: [----------] 3 tests from ViscosityTest (391 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (97 ms total) +61: [==========] 12 tests from 5 test suites ran. (409 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.11 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.42 sec test 62 Start 62: ToolUnitTests @@ -50131,7 +50167,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1962935377 +62: Setting the LD random seed to -89718853 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -50161,7 +50197,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -1962935377 +62: ld-seed = -89718853 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -53066,12 +53102,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (3 ms) +62: [ OK ] DumpTest.WorksWithTpr (11 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (4 ms total) +62: [----------] 2 tests from DumpTest (12 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -53144,7 +53180,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (4 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -53259,7 +53295,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (4 ms total) +62: [----------] 7 tests from GmxMakeNdx (8 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -53292,7 +53328,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1082261508 +62: Setting the LD random seed to 2139024365 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53365,7 +53401,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -33685521 +62: Setting the LD random seed to 1610267323 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53415,7 +53451,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (144 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (306 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -53450,7 +53486,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to 1969198822 +62: Setting the LD random seed to -763629327 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53482,7 +53518,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (143 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (138 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -53518,7 +53554,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -688704034 +62: Setting the LD random seed to -68687987 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53549,7 +53585,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (142 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (137 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -53584,7 +53620,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -16909067 +62: Setting the LD random seed to -1077943837 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53598,8 +53634,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (142 ms) -62: [----------] 4 tests from ConvertTprTest (573 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (168 ms) +62: [----------] 4 tests from ConvertTprTest (751 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -53637,7 +53673,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -168178197 +62: Setting the LD random seed to -46137489 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -53649,8 +53685,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (147 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (147 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (200 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (200 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -53806,7 +53842,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro (8 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -53838,7 +53874,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (12 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -53956,7 +53992,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (8 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54160,7 +54196,7 @@ 62: 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. -62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) +62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (8 ms) 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 62: Will write trr: Trajectory in portable xdr format 62: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -54204,12 +54240,12 @@ 62: 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -62: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total) +62: [----------] 30 tests from Works/TrjconvDumpTest (24 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (1067 ms total) +62: [==========] 63 tests from 8 test suites ran. (1659 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 1.09 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.70 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -54270,7 +54306,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to -67111226 +63: Setting the LD random seed to 1608511471 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54285,8 +54321,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (194 ms) -63: [----------] 1 test from ConvertTprTest (194 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (244 ms) +63: [----------] 1 test from ConvertTprTest (244 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -54343,7 +54379,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -63: Setting the LD random seed to -363073802 +63: Setting the LD random seed to 2004799967 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -54356,13 +54392,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (138 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (138 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (149 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (149 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (332 ms total) +63: [==========] 2 tests from 2 test suites ran. (393 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.35 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.43 sec test 64 Start 64: FileIOTests @@ -54389,10 +54425,10 @@ 64: 64: [----------] 2 tests from FileMD5Test 64: [ RUN ] FileMD5Test.CanComputeMD5 -64: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) +64: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 64: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 64: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -64: [----------] 2 tests from FileMD5Test (1 ms total) +64: [----------] 2 tests from FileMD5Test (0 ms total) 64: 64: [----------] 4 tests from FileTypeTest 64: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -54446,8 +54482,8 @@ 64: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) -64: [----------] 4 tests from MrcDensityMap (2 ms total) +64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (4 ms) +64: [----------] 4 tests from MrcDensityMap (5 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -54560,7 +54596,7 @@ 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -55283,23 +55319,23 @@ 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 64: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -64: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) +64: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 64: 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (26 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (2 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 -64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) +64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (1 ms) 64: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 64: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) +64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (31 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (17 ms total) +64: [==========] 421 tests from 17 test suites ran. (45 ms total) 64: [ PASSED ] 421 tests. -64/92 Test #64: FileIOTests ............................... Passed 0.05 sec +64/92 Test #64: FileIOTests ............................... Passed 0.07 sec test 65 Start 65: SelectionUnitTests @@ -55344,7 +55380,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (1 ms total) +65: [----------] 15 tests from IndexBlockTest (0 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -55366,10 +55402,10 @@ 65: [ RUN ] IndexMapTest.MapsResidueBlocks 65: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 65: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask -65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) +65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (6 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (2 ms total) +65: [----------] 11 tests from IndexMapTest (7 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -55382,23 +55418,23 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (18 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (14 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (6 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (25 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -55411,7 +55447,7 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (78 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (50 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -55509,7 +55545,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (7 ms total) +65: [----------] 33 tests from SelectionCollectionTest (6 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -55540,7 +55576,7 @@ 65: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 65: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -65: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) +65: [----------] 14 tests from SelectionCollectionInteractiveTest (2 ms total) 65: 65: [----------] 70 tests from SelectionCollectionDataTest 65: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -55744,9 +55780,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (127 ms total) +65: [==========] 201 tests from 11 test suites ran. (103 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.17 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.12 sec test 66 Start 66: MdrunOutputTests @@ -55757,8 +55793,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (17 ms) -66: [----------] 1 test from MdrunTest (17 ms total) +66: [ OK ] MdrunTest.WritesHelp (8 ms) +66: [----------] 1 test from MdrunTest (8 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -55790,7 +55826,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1476328917 +66: Setting the LD random seed to -1627408391 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55812,13 +55848,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 57 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.029 0.014 199.1 +66: Time: 0.004 0.002 195.4 66: (ns/day) (hour/ns) -66: Performance: 11.984 2.003 +66: Performance: 94.692 0.253 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55833,7 +55866,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (31 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (15 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55863,7 +55896,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -273290257 +66: Setting the LD random seed to 333445567 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55885,13 +55918,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 28 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.040 0.020 199.4 +66: Time: 0.002 0.001 192.6 66: (ns/day) (hour/ns) -66: Performance: 8.654 2.773 +66: Performance: 173.849 0.138 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55906,7 +55936,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (35 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (6 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -55936,7 +55966,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -21302298 +66: Setting the LD random seed to 1722744279 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -55958,13 +55988,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 30 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.028 0.014 199.4 +66: Time: 0.002 0.001 193.5 66: (ns/day) (hour/ns) -66: Performance: 12.098 1.984 +66: Performance: 155.866 0.154 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -55979,8 +56006,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (25 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (93 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (6 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (28 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -56033,10 +56060,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 191.0 +66: Time: 0.004 0.002 195.3 66: (ns/day) (hour/ns) -66: Performance: 2031.858 0.012 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (4 ms) +66: Performance: 794.198 0.030 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (7 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -56086,12 +56113,15 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 36 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 195.6 +66: Time: 0.018 0.009 199.3 66: (ns/day) (hour/ns) -66: Performance: 1489.145 0.016 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (5 ms) -66: [----------] 2 tests from Argon12/OutputFiles (10 ms total) +66: Performance: 165.862 0.145 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (13 ms) +66: [----------] 2 tests from Argon12/OutputFiles (21 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -56117,7 +56147,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1107976524 +66: Setting the LD random seed to -33579525 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56139,11 +56169,14 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 32 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.005 0.003 196.8 +66: Time: 0.016 0.008 198.8 66: (ns/day) (hour/ns) -66: Performance: 236.833 0.101 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (7 ms) +66: Performance: 76.127 0.315 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (17 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56167,7 +56200,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -142606340 +66: Setting the LD random seed to -624459969 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56190,10 +56223,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.004 0.002 195.8 +66: Time: 0.008 0.004 197.6 66: (ns/day) (hour/ns) -66: Performance: 319.244 0.075 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) +66: Performance: 146.639 0.164 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (11 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56217,7 +56250,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1291967044 +66: Setting the LD random seed to -25114 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56240,11 +56273,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.001 194.4 +66: Time: 0.067 0.034 199.7 66: (ns/day) (hour/ns) -66: Performance: 435.562 0.055 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (21 ms total) +66: Performance: 17.915 1.340 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (42 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (71 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -56270,7 +56303,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -68714533 +66: Setting the LD random seed to -1074451653 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56293,10 +56326,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 190.2 +66: Time: 0.002 0.001 193.5 66: (ns/day) (hour/ns) -66: Performance: 370.666 0.065 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) +66: Performance: 235.419 0.102 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (6 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -56328,7 +56361,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -34079065 +66: Setting the LD random seed to -13206019 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56350,11 +56383,14 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 14 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 189.8 +66: Time: 0.036 0.018 199.5 66: (ns/day) (hour/ns) -66: Performance: 390.644 0.061 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) +66: Performance: 14.419 1.665 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (26 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -56378,7 +56414,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1199573511 +66: Setting the LD random seed to 2130690019 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -56400,17 +56436,20 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 14 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 189.8 +66: Time: 0.036 0.018 199.4 66: (ns/day) (hour/ns) -66: Performance: 385.793 0.062 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) +66: Performance: 14.465 1.659 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (26 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (60 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (191 ms total) +66: [==========] 12 tests from 5 test suites ran. (215 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.21 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.23 sec test 67 Start 67: MdrunModulesTests @@ -56447,14 +56486,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -136839809 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -2287623 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (14 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56482,18 +56521,18 @@ 67: Maximum force = 7.3954834e+03 on atom 2 67: Norm of force = 2.7825089e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -285772293 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -674802306 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (8 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (11 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (9 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (7 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56523,18 +56562,18 @@ 67: Maximum force = 6.1322017e+03 on atom 2 67: Norm of force = 1.7702150e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -981549186 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1610752093 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (10 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (15 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (7 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (5 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56562,14 +56601,14 @@ 67: Maximum force = 4.5099883e+03 on atom 3 67: Norm of force = 1.6816849e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -75505699 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -77760899 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (9 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (38 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -56597,25 +56636,25 @@ 67: Maximum force = 6.7827656e+03 on atom 2 67: Norm of force = 1.9608866e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1746162053 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2079194923 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (9 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (8 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -12108866 +67: Setting the LD random seed to 2147449327 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (9 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (6 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -56642,7 +56681,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to 1002438637 +67: Setting the LD random seed to 1877195774 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -56663,9 +56702,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.005 0.002 194.2 +67: Time: 0.010 0.005 197.4 67: (ns/day) (hour/ns) -67: Performance: 106.889 0.225 +67: Performance: 52.924 0.453 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -56684,12 +56723,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.001 189.8 +67: Time: 0.004 0.002 194.4 67: (ns/day) (hour/ns) -67: Performance: 323.387 0.074 +67: Performance: 210.813 0.114 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (16 ms) -67: [----------] 9 tests from DensityFittingTest (96 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (17 ms) +67: [----------] 9 tests from DensityFittingTest (117 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -56729,15 +56768,12 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 18 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.3 +67: Time: 0.001 0.000 192.8 67: (ns/day) (hour/ns) -67: Performance: 318.443 0.075 +67: Performance: 173.807 0.138 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1954447294 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1845496321 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56748,7 +56784,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (8 ms) +67: [ OK ] MimicTest.OneQuantumMol (9 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -56786,15 +56822,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 27 % of the run time was spent in pair search, +67: NOTE: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 183.9 +67: Time: 0.000 0.000 183.8 67: (ns/day) (hour/ns) -67: Performance: 303.000 0.079 +67: Performance: 458.139 0.052 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1615463793 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -134288082 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56843,15 +56879,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 22 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.1 +67: Time: 0.000 0.000 182.8 67: (ns/day) (hour/ns) -67: Performance: 379.861 0.063 +67: Performance: 493.716 0.049 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1631600657 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -49584419 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -56862,7 +56898,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (7 ms) +67: [ OK ] MimicTest.TwoQuantumMol (8 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -56900,15 +56936,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 66 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 190.1 +67: Time: 0.009 0.005 199.2 67: (ns/day) (hour/ns) -67: Performance: 246.858 0.097 +67: Performance: 19.087 1.257 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2426957 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1439653803 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -56927,8 +56963,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (14 ms) -67: [----------] 4 tests from MimicTest (38 ms total) +67: [ OK ] MimicTest.BondCuts (15 ms) +67: [----------] 4 tests from MimicTest (41 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -56966,11 +57002,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 60179. +67: IMD: Listening for IMD connection on port 47029. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -71643305 +67: Setting the LD random seed to -536985729 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -56993,10 +57029,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 188.8 +67: Time: 0.001 0.001 188.6 67: (ns/day) (hour/ns) -67: Performance: 853.682 0.028 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (61 ms) +67: Performance: 892.581 0.027 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (52 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -57029,7 +57065,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 40439. +67: IMD: Listening for IMD connection on port 54869. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -57045,7 +57081,7 @@ 67: Potential Energy = 1.1977061e+03 67: Maximum force = 1.7794875e+04 on atom 9 67: Norm of force = 7.8732895e+03 -67: Setting the LD random seed to -4393041 +67: Setting the LD random seed to 1974468572 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -57055,12 +57091,12 @@ 67: 67: This run will generate roughly 0 Mb of data 67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (51 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (112 ms total) +67: [----------] 2 tests from WithIntegrator/ImdTest (104 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (281 ms total) +67: [==========] 15 tests from 3 test suites ran. (286 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.31 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.30 sec test 68 Start 68: MdrunIOTests @@ -57091,7 +57127,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -539673253 +68: Setting the LD random seed to -118751627 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57138,7 +57174,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -370148243 +68: Setting the LD random seed to -145277081 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57191,7 +57227,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2143207295 +68: Setting the LD random seed to 2146828287 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57212,7 +57248,7 @@ 68: This run will generate roughly 0 Mb of data 68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to -5449809 +68: Setting the LD random seed to 2138013399 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57231,7 +57267,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (8 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (5 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -57255,7 +57291,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to 1501297330 +68: Setting the LD random seed to 1342095327 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57305,7 +57341,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -1887630513 +68: Setting the LD random seed to -1258299529 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57350,7 +57386,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -1215509066 +68: 2 3 2 Setting the LD random seed to -1350572091 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57369,7 +57405,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to -2122999 +68: Setting the LD random seed to -4481193 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -57378,8 +57414,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (8 ms) -68: [----------] 9 tests from GromppTest (38 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (5 ms) +68: [----------] 9 tests from GromppTest (29 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -57406,7 +57442,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -167916088 +68: Setting the LD random seed to -1913131013 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57429,9 +57465,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.2 +68: Time: 0.003 0.002 196.0 68: (ns/day) (hour/ns) -68: Performance: 118.144 0.203 +68: Performance: 150.264 0.160 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -57468,10 +57504,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.6 +68: Time: 0.001 0.000 188.5 68: (ns/day) (hour/ns) -68: Performance: 378.407 0.063 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (10 ms) +68: Performance: 538.733 0.045 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (8 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57498,7 +57534,7 @@ 68: 100 steps, 0.1 ps. 68: 68: Step 10: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to -553785505 +68: Setting the LD random seed to -1241530453 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57520,13 +57556,13 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 35 % of the run time was spent in pair search, +68: NOTE: 46 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.007 0.004 181.2 +68: Time: 0.006 0.003 197.9 68: (ns/day) (hour/ns) -68: Performance: 2272.941 0.011 +68: Performance: 2956.715 0.008 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 102 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -57563,9 +57599,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 187.7 +68: Time: 0.001 0.000 187.9 68: (ns/day) (hour/ns) -68: Performance: 480.621 0.050 +68: Performance: 543.039 0.044 68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (11 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 @@ -57591,7 +57627,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -538578945 +68: Setting the LD random seed to -1887449094 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57614,9 +57650,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.6 +68: Time: 0.001 0.000 188.1 68: (ns/day) (hour/ns) -68: Performance: 482.112 0.050 +68: Performance: 568.006 0.042 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -57653,9 +57689,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 192.2 +68: Time: 0.001 0.000 191.6 68: (ns/day) (hour/ns) -68: Performance: 558.666 0.043 +68: Performance: 623.731 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 6 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -57692,9 +57728,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 192.3 +68: Time: 0.001 0.000 192.4 68: (ns/day) (hour/ns) -68: Performance: 595.706 0.040 +68: Performance: 563.589 0.043 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 8 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -57733,7 +57769,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.000 192.2 68: (ns/day) (hour/ns) -68: Performance: 570.091 0.042 +68: Performance: 611.453 0.039 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 68: @@ -57748,14 +57784,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 25 % of the run time was spent in pair search, +68: NOTE: 18 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 169.7 +68: Time: 0.000 0.000 177.4 68: (ns/day) (hour/ns) -68: Performance: 751.842 0.032 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (15 ms) +68: Performance: 537.667 0.045 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (14 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -57780,7 +57816,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1267075073 +68: Setting the LD random seed to -98457 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57803,9 +57839,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 188.1 +68: Time: 0.001 0.000 187.7 68: (ns/day) (hour/ns) -68: Performance: 550.741 0.044 +68: Performance: 604.652 0.040 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -57842,9 +57878,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.5 +68: Time: 0.001 0.000 188.2 68: (ns/day) (hour/ns) -68: Performance: 857.926 0.028 +68: Performance: 1007.753 0.024 68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 @@ -57870,7 +57906,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -537440321 +68: Setting the LD random seed to 1602215661 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57892,13 +57928,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 12 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 189.0 +68: Time: 0.001 0.000 187.4 68: (ns/day) (hour/ns) -68: Performance: 547.138 0.044 +68: Performance: 634.655 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Input file: @@ -57943,7 +57976,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -67576954 +68: Setting the LD random seed to -1211123717 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -57965,13 +57998,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.5 +68: Time: 0.001 0.000 188.3 68: (ns/day) (hour/ns) -68: Performance: 513.055 0.047 +68: Performance: 583.555 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -58008,11 +58038,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 193.1 +68: Time: 0.001 0.000 192.2 68: (ns/day) (hour/ns) -68: Performance: 532.401 0.045 +68: Performance: 620.173 0.039 68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (6 ms) -68: [----------] 6 tests from MdrunTerminationTest (56 ms total) +68: [----------] 6 tests from MdrunTerminationTest (52 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -58074,13 +58104,13 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 13 % of the run time was spent in pair search, +68: NOTE: 12 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1950.172 0.012 +68: Performance: 1977.084 0.012 68: trr version: GMX_trn_file (single precision) 68: 68: @@ -58145,9 +58175,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 196.1 +68: Time: 0.002 0.001 195.6 68: (ns/day) (hour/ns) -68: Performance: 1427.716 0.017 +68: Performance: 1497.835 0.016 68: 68: 68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms) @@ -58236,10 +58266,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.0 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 2106.186 0.011 +68: Performance: 1931.221 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58256,9 +58289,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.6 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1176.584 0.020 +68: Performance: 1457.324 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58274,17 +58307,14 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.6 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1156.557 0.021 +68: Performance: 842.327 0.028 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -58368,9 +58398,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 2204.937 0.011 +68: Performance: 1674.529 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58386,10 +58416,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 14 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.0 +68: Time: 0.003 0.002 196.0 68: (ns/day) (hour/ns) -68: Performance: 1519.092 0.016 +68: Performance: 491.781 0.049 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58406,13 +58439,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 188.7 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 637.134 0.038 +68: Performance: 1322.047 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (14 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -58496,9 +58529,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.7 +68: Time: 0.002 0.001 195.8 68: (ns/day) (hour/ns) -68: Performance: 849.737 0.028 +68: Performance: 1458.474 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58515,9 +58548,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.8 +68: Time: 0.001 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 443.499 0.054 +68: Performance: 1064.108 0.023 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58534,13 +58567,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 194.0 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 395.764 0.061 +68: Performance: 1056.524 0.023 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -58624,9 +58657,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.5 +68: Time: 0.002 0.001 195.8 68: (ns/day) (hour/ns) -68: Performance: 1108.220 0.022 +68: Performance: 1645.458 0.015 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58642,10 +58675,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 24 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.7 +68: Time: 0.024 0.012 199.4 68: (ns/day) (hour/ns) -68: Performance: 597.890 0.040 +68: Performance: 64.909 0.370 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -58662,13 +58698,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.016 0.008 197.9 68: (ns/day) (hour/ns) -68: Performance: 687.788 0.035 +68: Performance: 97.761 0.245 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (41 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -58737,9 +58773,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.3 +68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 1196.464 0.020 +68: Performance: 1425.403 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58755,9 +58791,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 1056.867 0.023 +68: Performance: 709.174 0.034 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58773,13 +58809,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.002 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1096.299 0.022 +68: Performance: 888.206 0.027 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (19 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -58850,9 +58886,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.5 +68: Time: 0.002 0.001 191.0 68: (ns/day) (hour/ns) -68: Performance: 1716.043 0.014 +68: Performance: 1656.964 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58872,7 +58908,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1296.815 0.019 +68: Performance: 1143.981 0.021 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 68: @@ -58890,13 +58926,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1212.000 0.020 +68: Performance: 757.957 0.032 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (14 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (16 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -58969,9 +59005,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.8 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 1805.038 0.013 +68: Performance: 1868.545 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -58987,9 +59023,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.4 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 651.256 0.037 +68: Performance: 1059.614 0.023 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59005,13 +59041,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.3 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1202.171 0.020 +68: Performance: 1144.784 0.021 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (14 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -59086,9 +59122,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1798.713 0.013 +68: Performance: 1913.228 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59106,9 +59142,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1187.724 0.020 +68: Performance: 1290.147 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -59126,13 +59162,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 977.958 0.025 +68: Performance: 1004.463 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (15 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -59236,9 +59272,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.9 +68: Time: 0.002 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 1834.602 0.013 +68: Performance: 1713.656 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59255,9 +59291,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.3 +68: Time: 0.001 0.001 188.6 68: (ns/day) (hour/ns) -68: Performance: 1152.878 0.021 +68: Performance: 1360.088 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59273,10 +59309,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 17 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.6 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 1136.012 0.021 +68: Performance: 797.821 0.030 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file @@ -59383,10 +59422,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 11 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.1 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 1685.064 0.014 +68: Performance: 1906.714 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59403,9 +59445,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.6 +68: Time: 0.001 0.001 188.8 68: (ns/day) (hour/ns) -68: Performance: 982.969 0.024 +68: Performance: 1377.901 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59422,13 +59464,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.0 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 969.816 0.025 +68: Performance: 1112.757 0.022 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -59532,9 +59574,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.8 +68: Time: 0.002 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 766.815 0.031 +68: Performance: 1557.278 0.015 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59551,9 +59593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.9 +68: Time: 0.002 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 516.549 0.046 +68: Performance: 983.562 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59570,13 +59612,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 192.8 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 486.427 0.049 +68: Performance: 988.331 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -59680,9 +59722,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.4 +68: Time: 0.002 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 664.072 0.036 +68: Performance: 1558.855 0.015 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59699,9 +59741,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.7 +68: Time: 0.002 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 426.897 0.056 +68: Performance: 1001.071 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -59718,13 +59760,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.5 +68: Time: 0.002 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 592.137 0.041 +68: Performance: 955.608 0.025 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -59811,9 +59853,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 1520.759 0.016 +68: Performance: 1481.268 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59829,9 +59871,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.9 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1042.010 0.023 +68: Performance: 1253.455 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -59847,13 +59889,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.7 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 975.326 0.025 +68: Performance: 1185.997 0.020 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (19 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -59942,9 +59984,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.4 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1490.947 0.016 +68: Performance: 2079.876 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59962,9 +60004,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.7 +68: Time: 0.001 0.001 189.3 68: (ns/day) (hour/ns) -68: Performance: 1039.353 0.023 +68: Performance: 1355.566 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 68: @@ -59982,13 +60024,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.0 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 1024.981 0.023 +68: Performance: 1217.883 0.020 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (18 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -60079,9 +60121,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 1444.453 0.017 +68: Performance: 1713.656 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60097,9 +60139,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 1055.840 0.023 +68: Performance: 1216.974 0.020 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -60115,13 +60157,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.1 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1051.415 0.023 +68: Performance: 1156.557 0.021 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -60214,9 +60256,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.3 +68: Time: 0.002 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 1798.188 0.013 +68: Performance: 1868.545 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60234,9 +60276,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.4 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 825.067 0.029 +68: Performance: 1271.041 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 68: @@ -60256,11 +60298,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 1187.724 0.020 +68: Performance: 1182.128 0.020 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (13 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (12 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -60410,9 +60452,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 196.2 +68: Time: 0.005 0.003 196.6 68: (ns/day) (hour/ns) -68: Performance: 611.473 0.039 +68: Performance: 546.200 0.044 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60431,9 +60473,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.4 +68: Time: 0.002 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 714.612 0.034 +68: Performance: 689.825 0.035 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60451,14 +60493,17 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 702.151 0.034 +68: Performance: 702.756 0.034 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (27 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -60608,9 +60653,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.1 +68: Time: 0.003 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 699.114 0.034 +68: Performance: 846.584 0.028 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60629,9 +60674,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 661.292 0.036 +68: Performance: 645.712 0.037 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60650,9 +60695,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.7 +68: Time: 0.002 0.001 193.6 68: (ns/day) (hour/ns) -68: Performance: 501.382 0.048 +68: Performance: 626.126 0.038 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file @@ -60806,9 +60851,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.5 +68: Time: 0.004 0.002 196.2 68: (ns/day) (hour/ns) -68: Performance: 826.703 0.029 +68: Performance: 689.104 0.035 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60826,13 +60871,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.3 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 604.988 0.040 +68: Performance: 662.635 0.036 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -60851,13 +60893,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.003 0.002 195.0 68: (ns/day) (hour/ns) -68: Performance: 756.551 0.032 +68: Performance: 509.290 0.047 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (24 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -61007,9 +61049,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.0 +68: Time: 0.005 0.002 196.4 68: (ns/day) (hour/ns) -68: Performance: 699.749 0.034 +68: Performance: 597.768 0.040 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61028,9 +61070,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.003 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 683.321 0.035 +68: Performance: 563.589 0.043 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -61049,13 +61091,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.003 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 645.840 0.037 +68: Performance: 583.555 0.041 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (24 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -61188,9 +61230,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.7 +68: Time: 0.004 0.002 196.6 68: (ns/day) (hour/ns) -68: Performance: 803.311 0.030 +68: Performance: 646.985 0.037 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61208,9 +61250,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 196.6 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 284.996 0.084 +68: Performance: 633.791 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61228,9 +61270,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.6 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 700.342 0.034 +68: Performance: 593.754 0.040 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file @@ -61369,9 +61411,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.7 +68: Time: 0.004 0.002 196.0 68: (ns/day) (hour/ns) -68: Performance: 786.693 0.031 +68: Performance: 678.181 0.035 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61391,9 +61433,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.3 +68: Time: 0.003 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 674.559 0.036 +68: Performance: 584.497 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 68: @@ -61413,13 +61455,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.7 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 621.710 0.039 +68: Performance: 590.208 0.041 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (94 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (96 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -61556,9 +61598,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.2 +68: Time: 0.006 0.003 196.9 68: (ns/day) (hour/ns) -68: Performance: 553.662 0.043 +68: Performance: 509.688 0.047 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61578,7 +61620,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.002 195.1 68: (ns/day) (hour/ns) -68: Performance: 517.615 0.046 +68: Performance: 494.090 0.049 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -61596,13 +61638,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.0 +68: Time: 0.003 0.002 194.7 68: (ns/day) (hour/ns) -68: Performance: 495.969 0.048 +68: Performance: 481.614 0.050 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (39 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (42 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -61741,9 +61783,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.0 +68: Time: 0.006 0.003 196.9 68: (ns/day) (hour/ns) -68: Performance: 569.266 0.042 +68: Performance: 509.308 0.047 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61763,9 +61805,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.0 +68: Time: 0.005 0.003 194.0 68: (ns/day) (hour/ns) -68: Performance: 543.129 0.044 +68: Performance: 282.919 0.085 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 68: @@ -61785,14 +61827,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.7 +68: Time: 0.009 0.005 194.7 68: (ns/day) (hour/ns) -68: Performance: 529.979 0.045 +68: Performance: 161.006 0.149 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (53 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (600 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (83 ms) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (616 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61910,9 +61952,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.2 +68: Time: 0.004 0.002 193.5 68: (ns/day) (hour/ns) -68: Performance: 955.724 0.025 +68: Performance: 693.448 0.035 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61929,9 +61971,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.6 +68: Time: 0.003 0.002 191.2 68: (ns/day) (hour/ns) -68: Performance: 531.187 0.045 +68: Performance: 499.999 0.048 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -61948,13 +61990,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.003 0.002 191.2 68: (ns/day) (hour/ns) -68: Performance: 668.612 0.036 +68: Performance: 491.559 0.049 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (24 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62070,9 +62112,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.2 +68: Time: 0.004 0.002 194.4 68: (ns/day) (hour/ns) -68: Performance: 972.930 0.025 +68: Performance: 725.288 0.033 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62089,9 +62131,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.8 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 545.765 0.044 +68: Performance: 622.184 0.039 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62108,13 +62150,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.5 +68: Time: 0.002 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 696.007 0.034 +68: Performance: 618.175 0.039 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (35 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62230,9 +62272,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 197.4 +68: Time: 0.004 0.002 197.3 68: (ns/day) (hour/ns) -68: Performance: 673.952 0.036 +68: Performance: 684.054 0.035 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62249,9 +62291,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.9 +68: Time: 0.004 0.002 197.0 68: (ns/day) (hour/ns) -68: Performance: 412.690 0.058 +68: Performance: 428.130 0.056 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62268,13 +62310,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.6 +68: Time: 0.003 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 532.836 0.045 +68: Performance: 539.357 0.044 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (30 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62390,9 +62432,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 197.0 +68: Time: 0.004 0.002 197.5 68: (ns/day) (hour/ns) -68: Performance: 739.123 0.032 +68: Performance: 730.881 0.033 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62409,9 +62451,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 196.9 +68: Time: 0.004 0.002 197.2 68: (ns/day) (hour/ns) -68: Performance: 438.549 0.055 +68: Performance: 414.948 0.058 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -62428,9 +62470,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.2 +68: Time: 0.003 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 519.759 0.046 +68: Performance: 528.948 0.045 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -62533,9 +62575,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.5 +68: Time: 0.003 0.002 194.9 68: (ns/day) (hour/ns) -68: Performance: 848.800 0.028 +68: Performance: 884.253 0.027 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62551,9 +62593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.003 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 687.353 0.035 +68: Performance: 533.883 0.045 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62569,13 +62611,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.7 +68: Time: 0.002 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 674.001 0.036 +68: Performance: 668.338 0.036 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (36 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (37 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62676,9 +62718,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.4 +68: Time: 0.003 0.002 194.7 68: (ns/day) (hour/ns) -68: Performance: 949.683 0.025 +68: Performance: 936.403 0.026 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62696,9 +62738,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.3 +68: Time: 0.003 0.002 194.1 68: (ns/day) (hour/ns) -68: Performance: 501.228 0.048 +68: Performance: 506.915 0.047 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 68: @@ -62716,13 +62758,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.3 +68: Time: 0.002 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 637.134 0.038 +68: Performance: 649.441 0.037 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (103 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (104 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -62825,9 +62867,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.9 +68: Time: 0.004 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 821.960 0.029 +68: Performance: 761.507 0.032 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62843,9 +62885,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.2 +68: Time: 0.003 0.002 194.5 68: (ns/day) (hour/ns) -68: Performance: 480.267 0.050 +68: Performance: 490.008 0.049 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -62861,13 +62903,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.2 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 577.664 0.042 +68: Performance: 566.821 0.042 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (33 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -62972,9 +63014,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 194.8 +68: Time: 0.004 0.002 195.1 68: (ns/day) (hour/ns) -68: Performance: 866.347 0.028 +68: Performance: 779.329 0.031 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 68: @@ -62992,9 +63034,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.003 0.002 193.0 68: (ns/day) (hour/ns) -68: Performance: 641.142 0.037 +68: Performance: 474.192 0.051 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 68: @@ -63012,14 +63054,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.3 +68: Time: 0.002 0.001 193.0 68: (ns/day) (hour/ns) -68: Performance: 612.372 0.039 +68: Performance: 625.526 0.038 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (37 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (313 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (352 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63093,10 +63135,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1468.206 0.016 +68: Performance: 2028.513 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63112,9 +63157,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.001 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 1373.838 0.017 +68: Performance: 1395.589 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63130,13 +63175,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.0 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 1337.225 0.018 +68: Performance: 1291.680 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -63211,9 +63256,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 2146.548 0.011 +68: Performance: 2151.045 0.011 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63231,9 +63276,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.5 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1394.992 0.017 +68: Performance: 1393.799 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63251,13 +63296,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.001 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 1317.774 0.018 +68: Performance: 1327.428 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -63340,9 +63385,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 2033.199 0.012 +68: Performance: 2077.071 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63357,10 +63402,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.8 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1439.316 0.017 +68: Performance: 1279.518 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63376,9 +63424,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1243.420 0.019 +68: Performance: 1287.600 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -63467,9 +63515,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.3 +68: Time: 0.001 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 2225.648 0.011 +68: Performance: 2142.070 0.011 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63487,9 +63535,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.001 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 1447.621 0.017 +68: Performance: 1424.854 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63507,13 +63555,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.0 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1370.950 0.018 +68: Performance: 1287.092 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -63586,9 +63634,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 1610.613 0.015 +68: Performance: 1479.845 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63604,9 +63652,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.4 +68: Time: 0.001 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 975.618 0.025 +68: Performance: 1017.308 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63622,13 +63670,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.5 +68: Time: 0.002 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 980.015 0.024 +68: Performance: 965.509 0.025 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -63703,9 +63751,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.2 +68: Time: 0.002 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 1656.074 0.014 +68: Performance: 1551.396 0.015 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63723,9 +63771,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.6 +68: Time: 0.001 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 1081.396 0.022 +68: Performance: 1054.816 0.023 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63743,9 +63791,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.4 +68: Time: 0.001 0.001 190.8 68: (ns/day) (hour/ns) -68: Performance: 990.131 0.024 +68: Performance: 997.703 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -63822,9 +63870,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.6 +68: Time: 0.002 0.001 196.0 68: (ns/day) (hour/ns) -68: Performance: 1356.063 0.018 +68: Performance: 1348.937 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63842,7 +63890,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 948.935 0.025 +68: Performance: 935.060 0.026 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -63858,13 +63906,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.002 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 885.553 0.027 +68: Performance: 879.819 0.027 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (12 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -63939,9 +63987,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.4 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 1142.967 0.021 +68: Performance: 1437.041 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63959,9 +64007,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.002 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 965.795 0.025 +68: Performance: 975.035 0.025 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 68: @@ -63979,14 +64027,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.9 +68: Time: 0.002 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 882.916 0.027 +68: Performance: 915.121 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (89 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (92 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64072,9 +64120,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 2096.866 0.011 +68: Performance: 1994.365 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64091,9 +64139,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.6 +68: Time: 0.001 0.001 189.0 68: (ns/day) (hour/ns) -68: Performance: 1287.092 0.019 +68: Performance: 1384.334 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64110,13 +64158,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 187.1 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1325.809 0.018 +68: Performance: 1294.756 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64200,9 +64248,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.5 +68: Time: 0.002 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 1538.610 0.016 +68: Performance: 1471.011 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64219,9 +64267,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 194.3 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 1013.515 0.024 +68: Performance: 961.808 0.025 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -64238,14 +64286,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 972.708 0.025 +68: Performance: 936.403 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (22 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (23 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -64320,9 +64368,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.8 +68: Time: 0.001 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 2074.973 0.012 +68: Performance: 1953.264 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64338,9 +64386,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.5 +68: Time: 0.001 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 1321.512 0.018 +68: Performance: 1362.930 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64356,13 +64404,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.1 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 1320.976 0.018 +68: Performance: 1326.348 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -64435,9 +64483,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.0 +68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 2099.725 0.011 +68: Performance: 1926.992 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64453,9 +64501,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.1 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 1395.589 0.017 +68: Performance: 1374.417 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64471,9 +64519,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1303.033 0.018 +68: Performance: 1321.512 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file @@ -64562,7 +64610,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 2002.143 0.012 +68: Performance: 2041.284 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64578,9 +64626,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.5 +68: Time: 0.001 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 1396.186 0.017 +68: Performance: 1283.546 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64596,9 +64644,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1335.035 0.018 +68: Performance: 1271.041 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -64685,9 +64733,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 2094.016 0.011 +68: Performance: 2038.582 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64703,9 +64751,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.001 0.001 189.8 68: (ns/day) (hour/ns) -68: Performance: 781.195 0.031 +68: Performance: 1392.609 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64721,9 +64769,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1323.657 0.018 +68: Performance: 1296.300 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -64800,9 +64848,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 1496.379 0.016 +68: Performance: 1468.906 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64818,9 +64866,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 194.4 +68: Time: 0.002 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 1024.016 0.023 +68: Performance: 1006.633 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64836,9 +64884,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.0 +68: Time: 0.002 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 977.079 0.025 +68: Performance: 957.853 0.025 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -64915,9 +64963,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.5 +68: Time: 0.002 0.001 195.6 68: (ns/day) (hour/ns) -68: Performance: 1419.165 0.017 +68: Performance: 1400.453 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64933,9 +64981,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 194.3 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 1029.836 0.023 +68: Performance: 1002.302 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -64951,9 +64999,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.7 +68: Time: 0.002 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 926.034 0.026 +68: Performance: 920.805 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -65032,9 +65080,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 196.1 +68: Time: 0.002 0.001 195.8 68: (ns/day) (hour/ns) -68: Performance: 1162.596 0.021 +68: Performance: 1257.521 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65050,9 +65098,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.6 +68: Time: 0.002 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 926.034 0.026 +68: Performance: 901.213 0.027 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65068,14 +65116,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.1 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 816.598 0.029 +68: Performance: 858.739 0.028 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (76 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (12 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (79 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65158,9 +65206,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 196.0 +68: Time: 0.003 0.001 196.2 68: (ns/day) (hour/ns) -68: Performance: 1041.697 0.023 +68: Performance: 1047.542 0.023 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65176,9 +65224,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.9 +68: Time: 0.002 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 710.874 0.034 +68: Performance: 747.363 0.032 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65194,14 +65242,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.0 +68: Time: 0.003 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 737.060 0.033 +68: Performance: 565.152 0.042 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (12 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (13 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65305,9 +65353,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.3 +68: Time: 0.002 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1858.399 0.013 +68: Performance: 1720.356 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65324,9 +65372,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 188.7 +68: Time: 0.001 0.001 188.8 68: (ns/day) (hour/ns) -68: Performance: 1221.532 0.020 +68: Performance: 1201.286 0.020 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65343,13 +65391,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.001 0.001 189.4 68: (ns/day) (hour/ns) -68: Performance: 1165.234 0.021 +68: Performance: 1144.383 0.021 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (13 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -65451,9 +65499,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.002 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 1419.492 0.017 +68: Performance: 1274.430 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65470,9 +65518,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.8 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 936.134 0.026 +68: Performance: 891.605 0.027 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -65489,18 +65537,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.6 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 891.605 0.027 +68: Performance: 858.061 0.028 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (24 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (13 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (26 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -21121081 +68: Setting the AWH bias MC random seed to -269357406 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65531,7 +65579,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -547365378 +68: Setting the AWH bias MC random seed to 1027591933 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65615,9 +65663,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 193.7 +68: Time: 0.004 0.002 194.0 68: (ns/day) (hour/ns) -68: Performance: 730.015 0.033 +68: Performance: 715.184 0.034 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65633,9 +65681,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.5 +68: Time: 0.002 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 645.201 0.037 +68: Performance: 627.693 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65651,15 +65699,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 189.3 +68: Time: 0.003 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 566.821 0.042 +68: Performance: 569.196 0.042 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (32 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to -1615864581 +68: Setting the AWH bias MC random seed to 360701671 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65690,7 +65738,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -285237289 +68: Setting the AWH bias MC random seed to 1601777625 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -65774,9 +65822,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 193.2 +68: Time: 0.004 0.002 194.1 68: (ns/day) (hour/ns) -68: Performance: 815.541 0.029 +68: Performance: 695.327 0.035 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65792,9 +65840,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.6 +68: Time: 0.002 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 615.724 0.039 +68: Performance: 597.343 0.040 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65810,14 +65858,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 190.9 +68: Time: 0.003 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 568.799 0.042 +68: Performance: 553.264 0.043 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (30 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (62 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (65 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -65914,9 +65962,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 198.0 +68: Time: 0.006 0.003 198.1 68: (ns/day) (hour/ns) -68: Performance: 459.403 0.052 +68: Performance: 465.161 0.052 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65932,9 +65980,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 197.5 +68: Time: 0.005 0.003 197.4 68: (ns/day) (hour/ns) -68: Performance: 271.859 0.088 +68: Performance: 309.557 0.078 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -65950,14 +65998,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 192.3 +68: Time: 0.004 0.002 193.0 68: (ns/day) (hour/ns) -68: Performance: 341.339 0.070 +68: Performance: 348.413 0.069 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (38 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (39 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -65988,7 +66036,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -590565 +68: Setting the LD random seed to -1224736997 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66015,9 +66063,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 185.1 +68: Time: 0.001 0.000 185.6 68: (ns/day) (hour/ns) -68: Performance: 397.791 0.060 +68: Performance: 385.930 0.062 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 @@ -66048,7 +66096,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 469695887 +68: Setting the LD random seed to 1593529919 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66077,7 +66125,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 286.699 0.084 +68: Performance: 268.933 0.089 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 @@ -66114,7 +66162,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to 218084763 +68: Setting the LD random seed to -201597985 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -66141,17 +66189,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 186.7 +68: Time: 0.001 0.000 187.1 68: (ns/day) (hour/ns) -68: Performance: 365.126 0.066 +68: Performance: 360.048 0.067 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) 68: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (1443 ms total) +68: [==========] 76 tests from 13 test suites ran. (1505 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 1.46 sec +68/92 Test #68: MdrunIOTests .............................. Passed 1.52 sec test 69 Start 69: MdrunTestsOneRank @@ -66202,7 +66250,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1434460275 +69: Setting the LD random seed to -1360899 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66246,13 +66294,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 38 % of the run time was spent in pair search, +69: NOTE: 42 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.302 0.151 199.9 +69: Time: 0.264 0.132 199.9 69: (ns/day) (hour/ns) -69: Performance: 8.589 2.794 +69: Performance: 9.812 2.446 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -66277,15 +66325,15 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 23 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.178 0.089 199.9 +69: Time: 0.262 0.131 199.9 69: (ns/day) (hour/ns) -69: Performance: 14.547 1.650 -69: [ OK ] CompelTest.SwapCanRun (477 ms) -69: [----------] 1 test from CompelTest (477 ms total) +69: Performance: 9.897 2.425 +69: [ OK ] CompelTest.SwapCanRun (518 ms) +69: [----------] 1 test from CompelTest (518 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -66327,14 +66375,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.0 +69: Time: 0.001 0.001 194.0 69: (ns/day) (hour/ns) -69: Performance: 504.718 0.048 -69: Setting the LD random seed to -235022529 +69: Performance: 170.696 0.141 +69: Setting the LD random seed to -7383139 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66343,7 +66388,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -66387,10 +66432,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.0 +69: Time: 0.000 0.000 185.1 69: (ns/day) (hour/ns) -69: Performance: 537.667 0.045 -69: Setting the LD random seed to -72351877 +69: Performance: 451.292 0.053 +69: Setting the LD random seed to -2013413793 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66399,7 +66444,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -66439,14 +66484,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.4 +69: Time: 0.000 0.000 183.1 69: (ns/day) (hour/ns) -69: Performance: 473.710 0.051 -69: Setting the LD random seed to -1342710913 +69: Performance: 503.316 0.048 +69: Setting the LD random seed to -135266514 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66501,8 +66546,8 @@ 69: Core t (s) Wall t (s) (%) 69: Time: 0.000 0.000 184.1 69: (ns/day) (hour/ns) -69: Performance: 553.264 0.043 -69: Setting the LD random seed to -226492817 +69: Performance: 522.173 0.046 +69: Setting the LD random seed to -268703283 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66551,14 +66596,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.5 +69: Time: 0.000 0.000 183.1 69: (ns/day) (hour/ns) -69: Performance: 529.033 0.045 -69: Setting the LD random seed to -4862481 +69: Performance: 501.922 0.048 +69: Setting the LD random seed to 2134897636 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66567,7 +66612,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +69: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 69: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66607,14 +66652,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.1 +69: Time: 0.001 0.000 184.2 69: (ns/day) (hour/ns) -69: Performance: 563.589 0.043 -69: Setting the LD random seed to -1452806177 +69: Performance: 274.744 0.087 +69: Setting the LD random seed to -71304728 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -66623,8 +66668,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -69: [----------] 6 tests from BondedInteractionsTest (25 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +69: [----------] 6 tests from BondedInteractionsTest (29 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66659,26 +66704,26 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 26 % of the run time was spent in pair search, +69: NOTE: 22 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 160.2 +69: Time: 0.000 0.000 148.6 69: (ns/day) (hour/ns) -69: Performance: 1322.583 0.018 +69: Performance: 721.888 0.033 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -556581131 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -136316961 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -7381219 +69: Setting gen_seed to -16527 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) +69: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) 69: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66706,7 +66751,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -72400919 +69: Setting the LD random seed to -67142145 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66726,17 +66771,17 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 2 % of the run time was spent in domain decomposition, +69: NOTE: 1 % of the run time was spent in domain decomposition, 69: 11 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.044 0.022 199.6 +69: Time: 0.076 0.038 199.7 69: (ns/day) (hour/ns) -69: Performance: 164.496 0.146 +69: Performance: 94.996 0.253 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1269 ms) -69: [----------] 2 tests from BoxDeformationTest (1273 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1361 ms) +69: [----------] 2 tests from BoxDeformationTest (1370 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -66785,7 +66830,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -1344546821 +69: Setting the LD random seed to -134339196 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -66824,16 +66869,16 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.308 0.154 199.9 +69: Time: 0.274 0.137 199.9 69: (ns/day) (hour/ns) -69: Performance: 12.356 1.942 +69: Performance: 13.850 1.733 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (344 ms) -69: [----------] 1 test from PositionRestraintCommTest (344 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (323 ms) +69: [----------] 1 test from PositionRestraintCommTest (323 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66871,7 +66916,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -118805 +69: Setting the LD random seed to -84453394 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -66894,9 +66939,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 196.0 +69: Time: 0.005 0.003 196.7 69: (ns/day) (hour/ns) -69: Performance: 200.925 0.119 +69: Performance: 170.857 0.140 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66931,7 +66976,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1677807617 +69: Setting the LD random seed to 517789687 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -66954,9 +66999,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.6 +69: Time: 0.004 0.002 196.3 69: (ns/day) (hour/ns) -69: Performance: 208.797 0.115 +69: Performance: 221.997 0.108 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -66964,7 +67009,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23489 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23932 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -67000,7 +67045,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1604689579 +69: Setting the LD random seed to -201347113 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67023,9 +67068,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 196.5 +69: Time: 0.005 0.002 196.9 69: (ns/day) (hour/ns) -69: Performance: 168.490 0.142 +69: Performance: 177.450 0.135 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67062,7 +67107,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -335717893 +69: Setting the LD random seed to -138412097 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -67085,17 +67130,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.7 +69: Time: 0.004 0.002 194.6 69: (ns/day) (hour/ns) -69: Performance: 215.169 0.112 +69: Performance: 225.618 0.106 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (28 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23517 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (27 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23959 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -67126,7 +67171,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -117449729 +69: Setting the LD random seed to 1005567869 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67143,9 +67188,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 185.9 +69: Time: 0.001 0.001 187.4 69: (ns/day) (hour/ns) -69: Performance: 723.329 0.033 +69: Performance: 805.664 0.030 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -67175,7 +67220,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1177047203 +69: Setting the LD random seed to -4302985 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -67192,17 +67237,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.1 +69: Time: 0.001 0.001 188.6 69: (ns/day) (hour/ns) -69: Performance: 671.337 0.036 +69: Performance: 696.900 0.034 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (9 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (9 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -67281,9 +67326,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.4 +69: Time: 0.002 0.001 192.3 69: (ns/day) (hour/ns) -69: Performance: 885.312 0.027 +69: Performance: 884.592 0.027 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) @@ -67362,12 +67407,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.5 +69: Time: 0.002 0.001 191.7 69: (ns/day) (hour/ns) -69: Performance: 881.961 0.027 +69: Performance: 912.305 0.026 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (9 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (8 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -67444,12 +67489,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.8 +69: Time: 0.002 0.001 191.3 69: (ns/day) (hour/ns) -69: Performance: 911.285 0.026 +69: Performance: 965.795 0.025 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (8 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67526,12 +67571,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.7 +69: Time: 0.002 0.001 192.1 69: (ns/day) (hour/ns) -69: Performance: 848.242 0.028 +69: Performance: 916.922 0.026 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (8 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67607,12 +67652,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.1 +69: Time: 0.002 0.001 192.1 69: (ns/day) (hour/ns) -69: Performance: 785.523 0.031 +69: Performance: 870.427 0.028 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (8 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 69: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 69: Parrinello-Rahman is not implemented in md-vv. @@ -67688,9 +67733,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.5 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 754.625 0.032 +69: Performance: 905.467 0.027 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (11 ms) @@ -67765,9 +67810,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.6 +69: Time: 0.002 0.001 192.4 69: (ns/day) (hour/ns) -69: Performance: 831.589 0.029 +69: Performance: 898.235 0.027 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (11 ms) @@ -67842,9 +67887,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.7 +69: Time: 0.002 0.001 192.6 69: (ns/day) (hour/ns) -69: Performance: 851.564 0.028 +69: Performance: 781.945 0.031 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (11 ms) @@ -67917,12 +67962,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 188.2 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 890.145 0.027 +69: Performance: 842.327 0.028 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (24 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (23 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -67992,12 +68037,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.0 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 859.644 0.028 +69: Performance: 928.935 0.026 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (24 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (23 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -68067,13 +68112,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.6 +69: Time: 0.002 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 842.980 0.028 +69: Performance: 943.173 0.025 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (24 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (155 ms total) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (23 ms) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (149 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -68119,7 +68164,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 1410809767 +69: Setting gen_seed to -301994497 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68128,9 +68173,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.9 +69: Time: 0.001 0.001 189.3 69: (ns/day) (hour/ns) -69: Performance: 2682.147 0.009 +69: Performance: 3001.832 0.008 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 @@ -68175,7 +68220,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -671088899 +69: Setting gen_seed to -1074088196 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68184,9 +68229,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 188.8 +69: Time: 0.001 0.001 189.3 69: (ns/day) (hour/ns) -69: Performance: 2595.695 0.009 +69: Performance: 2964.992 0.008 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 @@ -68232,7 +68277,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1076693025 +69: Setting gen_seed to -38707553 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68241,9 +68286,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.5 +69: Time: 0.001 0.001 189.3 69: (ns/day) (hour/ns) -69: Performance: 2486.840 0.010 +69: Performance: 2803.172 0.009 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 @@ -68288,7 +68333,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to 755982287 +69: Setting gen_seed to -1176602517 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -68297,19 +68342,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.2 +69: Time: 0.001 0.001 189.8 69: (ns/day) (hour/ns) -69: Performance: 2531.231 0.009 +69: Performance: 2762.805 0.009 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) -69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (18 ms total) +69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (25881 ms total) +69: [==========] 29 tests from 8 test suites ran. (26443 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 25.91 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 26.47 sec test 70 Start 70: MdrunTestsTwoRanks @@ -68360,7 +68405,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -48205 +70: Setting the LD random seed to -671171601 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68407,19 +68452,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.1%. +70: Average load imbalance: 1.2%. 70: The balanceable part of the MD step is 21%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.5%. +70: Part of the total run time spent waiting due to load imbalance: 0.2%. 70: 70: -70: NOTE: 6 % of the run time was spent in domain decomposition, +70: NOTE: 7 % of the run time was spent in domain decomposition, 70: 32 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.512 0.128 399.7 +70: Time: 0.520 0.130 399.7 70: (ns/day) (hour/ns) -70: Performance: 10.125 2.370 +70: Performance: 9.954 2.411 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -68448,11 +68493,11 @@ 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.365 0.091 399.6 +70: Time: 0.358 0.090 399.6 70: (ns/day) (hour/ns) -70: Performance: 14.171 1.694 -70: [ OK ] CompelTest.SwapCanRun (485 ms) -70: [----------] 1 test from CompelTest (486 ms total) +70: Performance: 14.456 1.660 +70: [ OK ] CompelTest.SwapCanRun (479 ms) +70: [----------] 1 test from CompelTest (479 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -68495,14 +68540,14 @@ 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: 70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 375.6 +70: Time: 0.001 0.000 375.2 70: (ns/day) (hour/ns) -70: Performance: 295.345 0.081 -70: Setting the LD random seed to 998178043 +70: Performance: 342.846 0.070 +70: Setting the LD random seed to -1795426057 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68511,7 +68556,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -68551,15 +68596,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 23 % of the run time was spent in domain decomposition, +70: NOTE: 24 % of the run time was spent in domain decomposition, 70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 376.7 70: (ns/day) (hour/ns) -70: Performance: 283.670 0.085 -70: Setting the LD random seed to -995917961 +70: Performance: 299.247 0.080 +70: Setting the LD random seed to -1075864577 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68608,15 +68653,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 20 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in domain decomposition, +70: 14 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 379.7 +70: Time: 0.001 0.000 375.1 70: (ns/day) (hour/ns) -70: Performance: 270.742 0.089 -70: Setting the LD random seed to -239094275 +70: Performance: 324.720 0.074 +70: Setting the LD random seed to -281153585 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68665,15 +68710,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 16 % of the run time was spent in domain decomposition, +70: 10 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 376.4 +70: Time: 0.001 0.000 204.0 70: (ns/day) (hour/ns) -70: Performance: 293.431 0.082 -70: Setting the LD random seed to -21 +70: Performance: 176.045 0.136 +70: Setting the LD random seed to -17051267 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68722,15 +68767,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 22 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 16 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.9 +70: Time: 0.001 0.000 375.5 70: (ns/day) (hour/ns) -70: Performance: 278.439 0.086 -70: Setting the LD random seed to -1145353425 +70: Performance: 310.929 0.077 +70: Setting the LD random seed to 1341636591 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68779,15 +68824,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 19 % of the run time was spent in pair search, +70: NOTE: 25 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 377.7 +70: Time: 0.001 0.000 376.2 70: (ns/day) (hour/ns) -70: Performance: 257.286 0.093 -70: Setting the LD random seed to -637702657 +70: Performance: 319.144 0.075 +70: Setting the LD random seed to -18894866 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -68797,7 +68842,7 @@ 70: 70: This run will generate roughly 0 Mb of data 70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) -70: [----------] 6 tests from BondedInteractionsTest (35 ms total) +70: [----------] 6 tests from BondedInteractionsTest (34 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -68833,21 +68878,21 @@ 70: 0 steps, 0.0 ps. 70: 70: NOTE: 25 % of the run time was spent in domain decomposition, -70: 20 % of the run time was spent in pair search, +70: 21 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 317.9 +70: Time: 0.001 0.000 322.8 70: (ns/day) (hour/ns) -70: Performance: 755.368 0.032 +70: Performance: 766.958 0.031 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -138877009 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 599777263 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to -2098225 +70: Setting gen_seed to -43260202 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -68880,7 +68925,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to 1037759051 +70: Setting the LD random seed to -1226966978 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -68903,18 +68948,18 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 0.4%. -70: The balanceable part of the MD step is 63%, load imbalance is computed from this. +70: Average load imbalance: 0.5%. +70: The balanceable part of the MD step is 64%, load imbalance is computed from this. 70: Part of the total run time spent waiting due to load imbalance: 0.3%. 70: 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.091 0.023 399.1 +70: Time: 0.088 0.022 399.0 70: (ns/day) (hour/ns) -70: Performance: 158.439 0.151 +70: Performance: 163.648 0.147 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1279 ms) -70: [----------] 2 tests from BoxDeformationTest (1284 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1283 ms) +70: [----------] 2 tests from BoxDeformationTest (1288 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -68963,7 +69008,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to 800702233 +70: Setting the LD random seed to 801099644 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -69009,12 +69054,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.496 0.124 399.7 +70: Time: 0.495 0.124 399.7 70: (ns/day) (hour/ns) -70: Performance: 15.313 1.567 +70: Performance: 15.358 1.563 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (322 ms) -70: [----------] 1 test from PositionRestraintCommTest (323 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (316 ms) +70: [----------] 1 test from PositionRestraintCommTest (316 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -69052,7 +69097,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -608960580 +70: Setting the LD random seed to -138432577 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69074,13 +69119,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 9 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.012 0.003 384.0 +70: Time: 0.008 0.002 390.4 70: (ns/day) (hour/ns) -70: Performance: 141.868 0.169 +70: Performance: 199.399 0.120 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69115,7 +69160,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -92307461 +70: Setting the LD random seed to 1466661738 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69137,13 +69182,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent communicating energies, +70: NOTE: 12 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.003 379.8 +70: Time: 0.007 0.002 387.6 70: (ns/day) (hour/ns) -70: Performance: 168.709 0.142 +70: Performance: 253.383 0.095 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -69151,7 +69196,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23560 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23511 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -69187,7 +69232,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1073755537 +70: Setting the LD random seed to -1079395345 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69209,13 +69254,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 15 % of the run time was spent communicating energies, +70: NOTE: 9 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.003 383.9 +70: Time: 0.008 0.002 390.5 70: (ns/day) (hour/ns) -70: Performance: 162.193 0.148 +70: Performance: 202.451 0.119 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69252,7 +69297,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to 872346206 +70: Setting the LD random seed to -25212427 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -69274,21 +69319,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent communicating energies, +70: NOTE: 13 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.009 0.002 381.7 +70: Time: 0.007 0.002 387.9 70: (ns/day) (hour/ns) -70: Performance: 174.116 0.138 +70: Performance: 255.005 0.094 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (66 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23626 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (39 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23551 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -69319,7 +69364,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -4272193 +70: Setting the LD random seed to -571494483 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69335,17 +69380,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 23 % of the run time was spent communicating energies, +70: NOTE: 24 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 374.9 +70: Time: 0.003 0.001 375.4 70: (ns/day) (hour/ns) -70: Performance: 324.575 0.074 +70: Performance: 605.595 0.040 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -69375,7 +69416,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -8194 +70: Setting the LD random seed to -1115177 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -69391,21 +69432,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 28 % of the run time was spent communicating energies, +70: NOTE: 25 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 373.3 +70: Time: 0.003 0.001 377.3 70: (ns/day) (hour/ns) -70: Performance: 378.354 0.063 +70: Performance: 546.094 0.044 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (21 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (21 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -69486,31 +69527,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 22.0%. -70: The balanceable part of the MD step is 37%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 8.2%. +70: Average load imbalance: 22.9%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.4%. 70: -70: NOTE: 8.2 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 8 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 15 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.002 390.2 +70: Time: 0.005 0.001 386.8 70: (ns/day) (hour/ns) -70: Performance: 503.783 0.048 +70: Performance: 610.309 0.039 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (14 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -69588,31 +69629,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 26.8%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 11.1%. +70: Average load imbalance: 27.0%. +70: The balanceable part of the MD step is 35%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 9.4%. 70: -70: NOTE: 11.1 % of the available CPU time was lost due to load imbalance +70: NOTE: 9.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, +70: NOTE: 22 % of the run time was spent in domain decomposition, 70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 370.3 +70: Time: 0.006 0.001 389.0 70: (ns/day) (hour/ns) -70: Performance: 556.426 0.043 +70: Performance: 542.136 0.044 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (12 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -69691,31 +69732,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 27.0%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 11.3%. +70: Average load imbalance: 26.8%. +70: The balanceable part of the MD step is 36%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 9.6%. 70: -70: NOTE: 11.3 % of the available CPU time was lost due to load imbalance +70: NOTE: 9.6 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, +70: NOTE: 21 % of the run time was spent in domain decomposition, 70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 13 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 382.1 +70: Time: 0.005 0.001 390.0 70: (ns/day) (hour/ns) -70: Performance: 561.262 0.043 +70: Performance: 576.541 0.042 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -69794,11 +69835,11 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 20.1%. -70: The balanceable part of the MD step is 45%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.1%. +70: Average load imbalance: 21.4%. +70: The balanceable part of the MD step is 47%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.1%. 70: -70: NOTE: 9.1 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.1 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); @@ -69809,16 +69850,16 @@ 70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 19 % of the run time was spent communicating energies, +70: NOTE: 14 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 383.1 +70: Time: 0.005 0.001 384.8 70: (ns/day) (hour/ns) -70: Performance: 630.788 0.038 +70: Performance: 573.853 0.042 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (11 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -69896,31 +69937,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 21.0%. -70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.9%. +70: Average load imbalance: 21.2%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 8.8%. 70: -70: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +70: NOTE: 8.8 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 12 % of the run time was spent in domain decomposition, +70: NOTE: 18 % of the run time was spent in domain decomposition, 70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 18 % of the run time was spent communicating energies, +70: NOTE: 15 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.002 384.8 +70: Time: 0.006 0.001 391.7 70: (ns/day) (hour/ns) -70: Performance: 517.656 0.046 +70: Performance: 525.327 0.046 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (11 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 70: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 70: Parrinello-Rahman is not implemented in md-vv. @@ -69995,20 +70036,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent in domain decomposition, -70: 3 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: NOTE: 15 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.001 386.7 +70: Time: 0.005 0.001 386.8 70: (ns/day) (hour/ns) -70: Performance: 534.978 0.045 +70: Performance: 662.232 0.036 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (21 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -70079,16 +70116,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 14 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 384.8 +70: Time: 0.005 0.001 386.9 70: (ns/day) (hour/ns) -70: Performance: 602.919 0.040 +70: Performance: 596.305 0.040 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (17 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -70159,16 +70196,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 15 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 384.7 +70: Time: 0.005 0.001 385.4 70: (ns/day) (hour/ns) -70: Performance: 608.601 0.039 +70: Performance: 643.356 0.037 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (17 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (16 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -70237,13 +70274,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 18 % of the run time was spent communicating energies, +70: NOTE: 17 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 383.9 +70: Time: 0.004 0.001 385.2 70: (ns/day) (hour/ns) -70: Performance: 655.840 0.037 +70: Performance: 724.454 0.033 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (53 ms) @@ -70315,16 +70352,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 381.7 +70: Time: 0.004 0.001 384.5 70: (ns/day) (hour/ns) -70: Performance: 693.713 0.035 +70: Performance: 697.869 0.034 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (52 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (53 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -70393,17 +70430,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 19 % of the run time was spent communicating energies, +70: NOTE: 20 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 382.9 +70: Time: 0.004 0.001 383.9 70: (ns/day) (hour/ns) -70: Performance: 675.397 0.036 +70: Performance: 692.534 0.035 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (54 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (276 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (48 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (262 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -70449,7 +70486,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1092649491 +70: Setting gen_seed to -293601377 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70460,24 +70497,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 6.5%. -70: The balanceable part of the MD step is 42%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.7%. +70: Average load imbalance: 5.4%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.3%. 70: 70: -70: NOTE: 14 % of the run time was spent in domain decomposition, +70: NOTE: 15 % of the run time was spent in domain decomposition, 70: 8 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 20 % of the run time was spent communicating energies, +70: NOTE: 19 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 382.2 +70: Time: 0.003 0.001 382.5 70: (ns/day) (hour/ns) -70: Performance: 1712.743 0.014 +70: Performance: 1957.971 0.012 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (6 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -70520,7 +70557,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1375879953 +70: Setting gen_seed to -56381697 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70531,18 +70568,12 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 22.0%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.0%. +70: Average load imbalance: 6.6%. +70: The balanceable part of the MD step is 40%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 2.7%. 70: -70: NOTE: 9.0 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 16 % of the run time was spent in domain decomposition, +70: NOTE: 18 % of the run time was spent in domain decomposition, 70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: @@ -70550,11 +70581,11 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 384.4 +70: Time: 0.003 0.001 383.4 70: (ns/day) (hour/ns) -70: Performance: 1507.507 0.016 +70: Performance: 1777.137 0.014 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (6 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -70598,7 +70629,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1493439492 +70: Setting gen_seed to -7474178 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70609,22 +70640,22 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 4.8%. +70: Average load imbalance: 6.6%. 70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.3%. +70: Part of the total run time spent waiting due to load imbalance: 3.1%. 70: 70: 70: NOTE: 13 % of the run time was spent in domain decomposition, 70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 20 % of the run time was spent communicating energies, +70: NOTE: 18 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 383.0 +70: Time: 0.003 0.001 384.3 70: (ns/day) (hour/ns) -70: Performance: 1610.215 0.015 +70: Performance: 1715.897 0.014 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 @@ -70669,7 +70700,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1996413339 +70: Setting gen_seed to -18976805 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -70680,38 +70711,32 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 12.6%. +70: Average load imbalance: 7.9%. 70: The balanceable part of the MD step is 47%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 5.9%. +70: Part of the total run time spent waiting due to load imbalance: 3.7%. 70: -70: NOTE: 5.9 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -70: You can also consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 11 % of the run time was spent in domain decomposition, +70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 19 % of the run time was spent communicating energies, +70: NOTE: 22 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 384.9 +70: Time: 0.004 0.001 386.1 70: (ns/day) (hour/ns) -70: Performance: 1403.546 0.017 +70: Performance: 1351.773 0.018 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (6 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (24 ms total) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (21 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (26146 ms total) +70: [==========] 29 tests from 8 test suites ran. (26022 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 26.17 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 26.04 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -70753,7 +70778,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -1151860737 +71: Setting the LD random seed to 766492148 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70788,11 +70813,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.019 0.010 199.1 +71: Time: 0.285 0.143 199.9 71: (ns/day) (hour/ns) -71: Performance: 3597.835 0.007 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (30 ms) -71: [----------] 1 test from DispersionCorrectionTest (30 ms total) +71: Performance: 243.442 0.099 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (217 ms) +71: [----------] 1 test from DispersionCorrectionTest (217 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -70821,7 +70846,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -35225665 +71: Setting the LD random seed to -604769345 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -70850,11 +70875,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.003 197.1 +71: Time: 0.005 0.003 196.9 71: (ns/day) (hour/ns) -71: Performance: 583.214 0.041 -71: [ OK ] OriresTest.OriresCanRun (247 ms) -71: [----------] 1 test from OriresTest (247 ms total) +71: Performance: 704.848 0.034 +71: [ OK ] OriresTest.OriresCanRun (256 ms) +71: [----------] 1 test from OriresTest (256 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -70886,7 +70911,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -2047934770 +71: Setting the LD random seed to 452984799 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -70907,13 +70932,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.0 +71: Time: 0.020 0.010 199.1 71: (ns/day) (hour/ns) -71: Performance: 457.055 0.053 +71: Performance: 449.453 0.053 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39868 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39847 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -70957,7 +70982,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -818545250 +71: Setting the LD random seed to -33560645 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -70976,18 +71001,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.010 0.005 198.5 +71: Time: 0.010 0.005 198.4 71: (ns/day) (hour/ns) -71: Performance: 871.683 0.028 +71: Performance: 892.288 0.027 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16400 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56268 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16465 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56313 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (56566 ms total) +71: [==========] 5 tests from 3 test suites ran. (56815 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 56.58 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 56.84 sec test 72 Start 72: Minimize1RankTests @@ -71058,7 +71083,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (173 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (180 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71123,7 +71148,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (139 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (136 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -71188,7 +71213,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (49 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (47 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -71260,7 +71285,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (48 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (47 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -71341,7 +71366,7 @@ 72: Converted 15 Constraints with virtual sites to connections, 7 left 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (7 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71430,7 +71455,7 @@ 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (427 ms total) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (428 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -71482,7 +71507,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71727,7 +71752,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (47 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -71811,11 +71836,11 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (160 ms total) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (154 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (608 ms total) +72: [==========] 12 tests from 2 test suites ran. (603 ms total) 72: [ PASSED ] 12 tests. 72/92 Test #72: Minimize1RankTests ........................ Passed 0.63 sec test 73 @@ -71888,7 +71913,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (168 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (177 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -71953,7 +71978,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (134 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (132 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -72018,7 +72043,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (101 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -72090,7 +72115,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (61 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72171,7 +72196,7 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72259,8 +72284,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (487 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (10 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (430 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -72463,7 +72488,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -72529,7 +72554,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (50 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -72574,13 +72599,13 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (45 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (155 ms total) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (663 ms total) +73: [==========] 12 tests from 2 test suites ran. (608 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.69 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.63 sec test 74 Start 74: MdrunNonIntegratorTests @@ -72601,7 +72626,7 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 0.308 0.3078 3.8670 2.0458 +74: Ewald all geom. 4xM 0.320 0.3197 3.7232 1.9698 74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (40 ms) 74: [----------] 1 test from NonbondedBenchTest (40 ms total) 74: @@ -72656,9 +72681,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.5 +74: Time: 0.003 0.002 194.3 74: (ns/day) (hour/ns) -74: Performance: 1039.061 0.023 +74: Performance: 932.717 0.026 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72674,18 +72699,18 @@ 74: trr version: GMX_trn_file (single precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.5 +74: Time: 0.001 0.000 192.3 74: (ns/day) (hour/ns) -74: Performance: 3296.198 0.007 +74: Performance: 3322.866 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (11 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (10 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -72736,9 +72761,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 196.9 +74: Time: 0.002 0.001 195.8 74: (ns/day) (hour/ns) -74: Performance: 854.214 0.028 +74: Performance: 1301.076 0.018 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72753,13 +72778,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 14 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.8 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 3561.037 0.007 +74: Performance: 2245.114 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72809,9 +72834,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.8 +74: Time: 0.002 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 1693.867 0.014 +74: Performance: 1767.746 0.014 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 74: @@ -72827,13 +72852,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 26 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.7 +74: Time: 0.001 0.000 192.2 74: (ns/day) (hour/ns) -74: Performance: 3673.580 0.007 +74: Performance: 3621.748 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72885,9 +72910,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.6 +74: Time: 0.002 0.001 192.5 74: (ns/day) (hour/ns) -74: Performance: 1875.942 0.013 +74: Performance: 1843.385 0.013 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 74: @@ -72903,13 +72928,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.1 +74: Time: 0.001 0.000 192.2 74: (ns/day) (hour/ns) -74: Performance: 3838.376 0.006 +74: Performance: 3731.432 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -72974,9 +72999,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.0 +74: Time: 0.002 0.001 191.8 74: (ns/day) (hour/ns) -74: Performance: 1716.999 0.014 +74: Performance: 1875.942 0.013 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -72991,18 +73016,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 30 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.1 +74: Time: 0.001 0.000 192.5 74: (ns/day) (hour/ns) -74: Performance: 4196.590 0.006 +74: Performance: 4296.090 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (146 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (143 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -73062,9 +73087,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.1 +74: Time: 0.002 0.001 195.9 74: (ns/day) (hour/ns) -74: Performance: 1303.278 0.018 +74: Performance: 1277.601 0.019 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73079,18 +73104,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 190.7 +74: Time: 0.001 0.000 191.0 74: (ns/day) (hour/ns) -74: Performance: 4131.854 0.006 +74: Performance: 4332.344 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (133 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (130 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -73146,7 +73171,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 192.4 74: (ns/day) (hour/ns) -74: Performance: 1848.918 0.013 +74: Performance: 1814.608 0.013 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 74: @@ -73162,18 +73187,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 31 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.8 +74: Time: 0.001 0.000 192.2 74: (ns/day) (hour/ns) -74: Performance: 3569.290 0.007 +74: Performance: 3490.421 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (135 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (133 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -73229,9 +73254,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.5 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 1596.009 0.015 +74: Performance: 1776.411 0.014 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 74: @@ -73247,18 +73272,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 26 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 190.9 +74: Time: 0.001 0.000 191.1 74: (ns/day) (hour/ns) -74: Performance: 3961.797 0.006 +74: Performance: 4079.863 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (134 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (132 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -73343,9 +73368,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.7 +74: Time: 0.003 0.002 195.6 74: (ns/day) (hour/ns) -74: Performance: 818.031 0.029 +74: Performance: 853.978 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73366,9 +73391,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.5 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 2433.094 0.010 +74: Performance: 2337.986 0.010 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73458,9 +73483,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.0 +74: Time: 0.004 0.002 196.2 74: (ns/day) (hour/ns) -74: Performance: 779.132 0.031 +74: Performance: 756.458 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -73477,13 +73502,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.0 +74: Time: 0.001 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 2297.015 0.010 +74: Performance: 2566.914 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73566,9 +73591,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.6 +74: Time: 0.003 0.002 195.5 74: (ns/day) (hour/ns) -74: Performance: 844.495 0.028 +74: Performance: 870.386 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 74: @@ -73586,18 +73611,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 24 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 2012.608 0.012 +74: Performance: 2183.833 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (59 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (60 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -73677,9 +73702,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 196.6 +74: Time: 0.004 0.002 196.9 74: (ns/day) (hour/ns) -74: Performance: 639.597 0.038 +74: Performance: 654.477 0.037 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 74: @@ -73697,19 +73722,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.7 +74: Time: 0.001 0.001 194.4 74: (ns/day) (hour/ns) -74: Performance: 2239.402 0.011 +74: Performance: 2106.906 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (31 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (705 ms total) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (692 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -73778,9 +73803,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.6 +74: Time: 0.003 0.002 194.8 74: (ns/day) (hour/ns) -74: Performance: 893.358 0.027 +74: Performance: 937.115 0.026 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73795,18 +73820,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 25 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 1998.246 0.012 +74: Performance: 1912.634 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (12 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -73873,9 +73898,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.4 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 960.791 0.025 +74: Performance: 942.563 0.025 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73890,13 +73915,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 15 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1901.418 0.013 +74: Performance: 1544.783 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -73970,7 +73995,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 910.522 0.026 +74: Performance: 946.619 0.025 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -73985,13 +74010,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.2 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1918.590 0.013 +74: Performance: 2063.159 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -74063,9 +74088,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.6 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 930.041 0.026 +74: Performance: 919.903 0.026 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74080,18 +74105,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.2 +74: Time: 0.001 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 2021.856 0.012 +74: Performance: 2085.509 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (12 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -74158,9 +74183,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.1 +74: Time: 0.003 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 844.611 0.028 +74: Performance: 868.301 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74175,18 +74200,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.001 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 2038.582 0.012 +74: Performance: 2073.576 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (12 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -74255,7 +74280,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 938.543 0.026 +74: Performance: 944.876 0.025 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74270,13 +74295,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.001 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 2045.350 0.012 +74: Performance: 2036.560 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -74348,9 +74373,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.4 +74: Time: 0.003 0.002 194.8 74: (ns/day) (hour/ns) -74: Performance: 937.115 0.026 +74: Performance: 927.940 0.026 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74365,13 +74390,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.0 +74: Time: 0.001 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 2025.179 0.012 +74: Performance: 1958.853 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -74443,9 +74468,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.6 +74: Time: 0.003 0.002 194.7 74: (ns/day) (hour/ns) -74: Performance: 933.989 0.026 +74: Performance: 914.985 0.026 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74464,9 +74489,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.8 +74: Time: 0.001 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 2038.582 0.012 +74: Performance: 2044.671 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -74538,9 +74563,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.2 +74: Time: 0.003 0.002 194.5 74: (ns/day) (hour/ns) -74: Performance: 786.995 0.030 +74: Performance: 940.549 0.026 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74555,18 +74580,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.2 +74: Time: 0.001 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 2019.867 0.012 +74: Performance: 2086.215 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (12 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -74633,9 +74658,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.4 +74: Time: 0.003 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 921.555 0.026 +74: Performance: 863.675 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74650,18 +74675,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.3 +74: Time: 0.001 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 2047.389 0.012 +74: Performance: 2119.227 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (12 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -74728,9 +74753,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.3 +74: Time: 0.003 0.002 194.5 74: (ns/day) (hour/ns) -74: Performance: 890.774 0.027 +74: Performance: 944.731 0.025 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74745,18 +74770,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.0 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 1865.151 0.013 +74: Performance: 2008.016 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (12 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -74823,9 +74848,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 197.1 +74: Time: 0.004 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 730.881 0.033 +74: Performance: 744.843 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74844,9 +74869,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.0 +74: Time: 0.001 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 2023.848 0.012 +74: Performance: 2087.629 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -74918,9 +74943,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 197.5 +74: Time: 0.004 0.002 197.6 74: (ns/day) (hour/ns) -74: Performance: 660.583 0.036 +74: Performance: 703.987 0.034 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -74939,9 +74964,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.4 +74: Time: 0.001 0.001 194.1 74: (ns/day) (hour/ns) -74: Performance: 1993.075 0.012 +74: Performance: 2042.637 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -75013,9 +75038,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 197.3 +74: Time: 0.004 0.002 197.5 74: (ns/day) (hour/ns) -74: Performance: 702.062 0.034 +74: Performance: 723.244 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75034,9 +75059,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.6 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1911.447 0.013 +74: Performance: 2065.927 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -75108,9 +75133,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.008 0.004 197.4 +74: Time: 0.004 0.002 197.5 74: (ns/day) (hour/ns) -74: Performance: 379.207 0.063 +74: Performance: 754.512 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75125,18 +75150,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 193.1 +74: Time: 0.001 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1020.642 0.024 +74: Performance: 1982.173 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -75203,9 +75228,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.008 0.004 197.6 +74: Time: 0.004 0.002 197.5 74: (ns/day) (hour/ns) -74: Performance: 371.008 0.065 +74: Performance: 749.008 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75220,18 +75245,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 13 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.0 +74: Time: 0.001 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 900.672 0.027 +74: Performance: 2093.304 0.011 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (32 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -75298,9 +75323,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.5 +74: Time: 0.004 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 513.212 0.047 +74: Performance: 724.861 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75315,18 +75340,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.7 +74: Time: 0.001 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 1283.190 0.019 +74: Performance: 2043.993 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -75393,9 +75418,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.6 +74: Time: 0.004 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 520.716 0.046 +74: Performance: 751.384 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75410,18 +75435,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 15 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.8 +74: Time: 0.002 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 1333.173 0.018 +74: Performance: 1848.363 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -75490,7 +75515,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 673.289 0.036 +74: Performance: 751.475 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75505,18 +75530,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.9 +74: Time: 0.001 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1829.155 0.013 +74: Performance: 2086.922 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (16 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -75585,7 +75610,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 713.610 0.034 +74: Performance: 727.944 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75604,14 +75629,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.7 +74: Time: 0.001 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1893.819 0.013 +74: Performance: 2059.022 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -75678,9 +75703,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 197.3 +74: Time: 0.004 0.002 197.5 74: (ns/day) (hour/ns) -74: Performance: 636.162 0.038 +74: Performance: 728.806 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75699,14 +75724,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.1 +74: Time: 0.001 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1999.544 0.012 +74: Performance: 2013.266 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -75775,7 +75800,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 746.106 0.032 +74: Performance: 750.194 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -75790,13 +75815,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 193.0 +74: Time: 0.001 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 2002.794 0.012 +74: Performance: 2069.397 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -75863,9 +75888,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.1 +74: Time: 0.003 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 844.380 0.028 +74: Performance: 842.302 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -75881,13 +75906,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.7 +74: Time: 0.002 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1839.532 0.013 +74: Performance: 1807.156 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -75954,9 +75979,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.2 +74: Time: 0.003 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 826.703 0.029 +74: Performance: 861.621 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -75972,18 +75997,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.0 +74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1824.820 0.013 +74: Performance: 1912.634 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -76045,9 +76070,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.1 +74: Time: 0.003 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 838.062 0.029 +74: Performance: 832.400 0.029 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76067,14 +76092,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.9 +74: Time: 0.001 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1892.074 0.013 +74: Performance: 1925.787 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -76136,9 +76161,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.1 +74: Time: 0.003 0.002 190.8 74: (ns/day) (hour/ns) -74: Performance: 827.592 0.029 +74: Performance: 847.983 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76158,14 +76183,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.6 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 1860.644 0.013 +74: Performance: 1931.826 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -76227,9 +76252,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.0 +74: Time: 0.003 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 851.970 0.028 +74: Performance: 861.863 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76249,9 +76274,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.0 +74: Time: 0.001 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1872.521 0.013 +74: Performance: 1922.782 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -76318,9 +76343,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.3 +74: Time: 0.003 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 851.499 0.028 +74: Performance: 873.100 0.027 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76340,9 +76365,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.6 +74: Time: 0.001 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1888.594 0.013 +74: Performance: 1918.590 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -76409,9 +76434,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.9 +74: Time: 0.003 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 834.204 0.029 +74: Performance: 884.253 0.027 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76431,9 +76456,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.8 +74: Time: 0.002 0.001 193.3 74: (ns/day) (hour/ns) -74: Performance: 1833.510 0.013 +74: Performance: 1863.458 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -76500,9 +76525,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.1 +74: Time: 0.003 0.002 191.0 74: (ns/day) (hour/ns) -74: Performance: 862.224 0.028 +74: Performance: 857.544 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76518,13 +76543,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.2 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 1859.521 0.013 +74: Performance: 1867.979 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -76591,9 +76616,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.2 +74: Time: 0.003 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 847.050 0.028 +74: Performance: 866.225 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76609,18 +76634,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 22 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.5 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1878.803 0.013 +74: Performance: 1828.612 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -76682,9 +76707,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.1 +74: Time: 0.003 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 838.632 0.029 +74: Performance: 878.955 0.027 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76704,14 +76729,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.4 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1855.601 0.013 +74: Performance: 1762.184 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (19 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -76773,9 +76798,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 195.3 +74: Time: 0.003 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 837.834 0.029 +74: Performance: 865.130 0.028 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 74: @@ -76795,20 +76820,20 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 192.9 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1863.458 0.013 +74: Performance: 1741.264 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: 74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (20 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (562 ms total) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (506 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 46 tests from 3 test suites ran. (1327 ms total) +74: [==========] 46 tests from 3 test suites ran. (1255 ms total) 74: [ PASSED ] 46 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 1.35 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 1.28 sec test 75 Start 75: MdrunTpiTests @@ -76845,7 +76870,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (143 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (183 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -76873,7 +76898,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (130 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (131 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -76901,13 +76926,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (132 ms) -75: [----------] 3 tests from Simple/TpiTest (406 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (131 ms) +75: [----------] 3 tests from Simple/TpiTest (445 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (412 ms total) +75: [==========] 3 tests from 1 test suite ran. (459 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.43 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.48 sec test 76 Start 76: MdrunMpiTests @@ -76954,12 +76979,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: +76: NOTE: 18 % of the run time was spent in domain decomposition, +76: 19 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.001 387.3 +76: Time: 0.002 0.001 377.3 76: (ns/day) (hour/ns) -76: Performance: 78.515 0.306 +76: Performance: 152.008 0.158 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2011160495 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -156536857 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -76970,7 +76999,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (14 ms) +76: [ OK ] MimicTest.OneQuantumMol (12 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -77008,16 +77037,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 22 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, +76: NOTE: 12 % of the run time was spent in domain decomposition, +76: 6 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 372.1 +76: Time: 0.003 0.001 383.6 76: (ns/day) (hour/ns) -76: Performance: 213.358 0.112 +76: Performance: 98.341 0.244 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -81303585 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1035960307 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77028,7 +77057,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (11 ms) +76: [ OK ] MimicTest.AllQuantumMol (10 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -77066,16 +77095,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 23 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in domain decomposition, +76: 10 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 371.6 +76: Time: 0.002 0.000 373.3 76: (ns/day) (hour/ns) -76: Performance: 210.019 0.114 +76: Performance: 179.800 0.133 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -30411922 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -26814593 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -77086,7 +77115,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.TwoQuantumMol (10 ms) +76: [ OK ] MimicTest.TwoQuantumMol (9 ms) 76: [ RUN ] MimicTest.BondCuts 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -77124,16 +77153,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 47 % of the run time was spent in domain decomposition, -76: 26 % of the run time was spent in pair search, +76: NOTE: 11 % of the run time was spent in domain decomposition, +76: 7 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.105 0.026 399.6 +76: Time: 0.004 0.001 388.5 76: (ns/day) (hour/ns) -76: Performance: 3.277 7.325 +76: Performance: 90.360 0.266 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -637627689 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2100281339 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -77152,8 +77181,8 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.BondCuts (60 ms) -76: [----------] 4 tests from MimicTest (96 ms total) +76: [ OK ] MimicTest.BondCuts (22 ms) +76: [----------] 4 tests from MimicTest (55 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -77196,7 +77225,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to 2147151102 +76: Setting the LD random seed to 1048491007 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77207,7 +77236,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -872415662 +76: Setting the LD random seed to -20979970 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77226,7 +77255,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1305476615 +76: Setting the LD random seed to -679674881 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77243,7 +77272,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 1358872285 +76: Setting the LD random seed to -1195509783 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -77286,20 +77315,21 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.1%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 4.8%. 76: The balanceable part of the MD step is 48%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.5%. +76: Part of the total run time spent waiting due to load imbalance: 2.3%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 32 % of the run time was spent communicating energies, +76: NOTE: 33 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.012 0.003 367.2 +76: Time: 0.011 0.003 394.9 76: (ns/day) (hour/ns) -76: Performance: 567.540 0.042 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (7 ms) +76: Performance: 681.028 0.035 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77330,18 +77360,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 29 % of the run time was spent in domain decomposition, -76: 11 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: -76: NOTE: 5 % of the run time was spent communicating energies, +76: NOTE: 18 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.155 0.039 399.5 +76: Time: 0.004 0.001 381.7 76: (ns/day) (hour/ns) -76: Performance: 46.737 0.514 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (72 ms) +76: Performance: 1562.337 0.015 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77374,16 +77400,16 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 0.5%. -76: The balanceable part of the MD step is 5%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.0%. +76: Average load imbalance: 1.9%. +76: The balanceable part of the MD step is 6%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.033 0.008 398.0 +76: Time: 0.034 0.008 397.9 76: (ns/day) (hour/ns) -76: Performance: 215.869 0.111 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9718 ms) +76: Performance: 214.231 0.112 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9663 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used @@ -77401,10 +77427,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.050 0.013 398.1 +76: Time: 0.046 0.012 397.9 76: (ns/day) (hour/ns) -76: Performance: 143.875 0.167 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5134 ms) +76: Performance: 157.353 0.153 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5330 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -77429,10 +77455,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.034 0.009 397.9 +76: Time: 0.032 0.008 398.3 76: (ns/day) (hour/ns) -76: Performance: 212.895 0.113 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (26 ms) +76: Performance: 223.221 0.108 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (37 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -77451,20 +77477,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.052 0.013 396.6 +76: Time: 0.047 0.012 396.7 76: (ns/day) (hour/ns) -76: Performance: 138.435 0.173 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms) +76: Performance: 152.395 0.157 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (26 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14988 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (15069 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (15132 ms total) +76: [==========] 16 tests from 2 test suites ran. (15164 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -77473,7 +77499,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 15.16 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 15.19 sec test 77 Start 77: MdrunMultiSimTests @@ -77495,7 +77521,7 @@ 77: 77: YOU HAVE 4 DISABLED TESTS 77: -77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.04 sec +77/92 Test #77: MdrunMultiSimTests ........................ Passed 0.03 sec test 78 Start 78: MdrunMultiSimReplexTests @@ -77510,7 +77536,7 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (11 ms total) +78: [==========] 1 test from 1 test suite ran. (13 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS @@ -77528,7 +77554,7 @@ 79: 79: YOU HAVE 10 DISABLED TESTS 79: -79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.02 sec +79/92 Test #79: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec test 80 Start 80: MdrunMpi1RankPmeTests @@ -77575,7 +77601,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -50337955 +80: Setting the LD random seed to -1076428809 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77600,7 +77626,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -10175489 +80: Setting the LD random seed to -243336201 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -77646,9 +77672,9 @@ 80: Core t (s) Wall t (s) (%) 80: Time: 0.030 0.015 199.5 80: (ns/day) (hour/ns) -80: Performance: 118.944 0.202 +80: Performance: 121.219 0.198 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9685 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9727 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -77666,11 +77692,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.014 199.5 +80: Time: 0.028 0.014 199.5 80: (ns/day) (hour/ns) -80: Performance: 125.539 0.191 +80: Performance: 127.625 0.188 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (19 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77710,11 +77736,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.004 0.002 194.6 +80: Time: 0.003 0.001 192.0 80: (ns/day) (hour/ns) -80: Performance: 41.496 0.578 +80: Performance: 63.101 0.380 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29891 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29939 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77811,11 +77837,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 199.5 +80: Time: 0.014 0.007 199.0 80: (ns/day) (hour/ns) -80: Performance: 119.935 0.200 +80: Performance: 253.022 0.095 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (20 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (11 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -77832,10 +77858,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (39620 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (39698 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (39645 ms total) +80: [==========] 19 tests from 1 test suite ran. (39712 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -77853,7 +77879,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 39.67 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 39.73 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -77900,7 +77926,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -285213775 +81: Setting the LD random seed to -554599694 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -77925,7 +77951,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to 1039791847 +81: Setting the LD random seed to -1074803396 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -77971,20 +77997,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.7%. -81: The balanceable part of the MD step is 9%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.2%. +81: Average load imbalance: 15.6%. +81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 1.1%. 81: 81: -81: NOTE: 7 % of the run time was spent communicating energies, +81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.011 397.6 +81: Time: 0.046 0.012 398.4 81: (ns/day) (hour/ns) -81: Performance: 167.630 0.143 +81: Performance: 157.223 0.153 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9652 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9868 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -78004,17 +78030,17 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 13.9%. -81: The balanceable part of the MD step is 8%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.1%. +81: Average load imbalance: 11.8%. +81: The balanceable part of the MD step is 6%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.010 398.3 +81: Time: 0.040 0.010 398.4 81: (ns/day) (hour/ns) -81: Performance: 175.596 0.137 +81: Performance: 179.554 0.134 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (22 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78057,11 +78083,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.007 0.002 383.7 +81: Time: 0.007 0.002 384.1 81: (ns/day) (hour/ns) -81: Performance: 47.786 0.502 +81: Performance: 47.207 0.508 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29927 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29926 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78097,11 +78123,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.055 0.014 398.2 +81: Time: 0.026 0.007 396.4 81: (ns/day) (hour/ns) -81: Performance: 132.394 0.181 +81: Performance: 275.366 0.087 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5353 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5095 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -78119,11 +78145,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.014 397.0 +81: Time: 0.051 0.013 396.1 81: (ns/day) (hour/ns) -81: Performance: 127.884 0.188 +81: Performance: 141.512 0.170 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (22 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (18 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78163,11 +78189,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.003 364.3 +81: Time: 0.012 0.003 390.9 81: (ns/day) (hour/ns) -81: Performance: 26.052 0.921 +81: Performance: 28.942 0.829 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18890 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18853 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78203,7 +78229,7 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 14.6%. +81: Average load imbalance: 14.0%. 81: The balanceable part of the MD step is 8%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 1.2%. 81: @@ -78211,9 +78237,9 @@ 81: Core t (s) Wall t (s) (%) 81: Time: 0.040 0.010 398.4 81: (ns/day) (hour/ns) -81: Performance: 181.922 0.132 +81: Performance: 178.648 0.134 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (22 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (20 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -78232,10 +78258,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (63892 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (63804 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (63903 ms total) +81: [==========] 19 tests from 1 test suite ran. (63815 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -78250,7 +78276,7 @@ 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 63.92 sec +81/92 Test #81: MdrunMpi2RankPmeTests ..................... Passed 63.83 sec test 82 Start 82: MdrunCoordinationBasicTests1Rank @@ -78307,9 +78333,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.003 0.003 98.1 +82: Time: 0.001 0.001 98.1 82: (ns/day) (hour/ns) -82: Performance: 451.789 0.053 +82: Performance: 1009.106 0.024 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78356,9 +78382,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 96.1 +82: Time: 0.001 0.001 96.2 82: (ns/day) (hour/ns) -82: Performance: 1220.403 0.020 +82: Performance: 2328.267 0.010 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78420,9 +78446,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 96.7 +82: Time: 0.001 0.001 95.4 82: (ns/day) (hour/ns) -82: Performance: 1106.428 0.022 +82: Performance: 2798.998 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78480,9 +78506,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 96.7 +82: Time: 0.001 0.001 95.7 82: (ns/day) (hour/ns) -82: Performance: 1148.722 0.021 +82: Performance: 2623.762 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78542,7 +78568,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 95.5 82: (ns/day) (hour/ns) -82: Performance: 1756.656 0.014 +82: Performance: 2677.355 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -78600,18 +78626,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.7 +82: Time: 0.001 0.001 95.5 82: (ns/day) (hour/ns) -82: Performance: 1796.091 0.013 +82: Performance: 2662.314 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (51 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (51 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (25 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (25 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (64 ms total) +82: [==========] 1 test from 1 test suite ran. (31 ms total) 82: [ PASSED ] 1 test. -82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.09 sec +82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.04 sec test 83 Start 83: MdrunCoordinationBasicTests2Ranks @@ -78673,18 +78699,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.3%. -83: The balanceable part of the MD step is 56%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.7%. +83: Average load imbalance: 1.7%. +83: The balanceable part of the MD step is 52%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.9%. 83: 83: -83: NOTE: 34 % of the run time was spent communicating energies, +83: NOTE: 36 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.004 195.7 +83: Time: 0.003 0.002 195.4 83: (ns/day) (hour/ns) -83: Performance: 386.632 0.062 +83: Performance: 895.240 0.027 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78735,19 +78761,24 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.7%. -83: The balanceable part of the MD step is 53%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.9%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 7.7%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 3.7%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 25 % of the run time was spent communicating energies, +83: NOTE: 10 % of the run time was spent in domain decomposition, +83: 5 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: +83: NOTE: 26 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.004 0.002 191.6 +83: Time: 0.002 0.001 193.5 83: (ns/day) (hour/ns) -83: Performance: 777.656 0.031 +83: Performance: 1368.869 0.018 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78813,23 +78844,24 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.1%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 9.2%. 83: The balanceable part of the MD step is 45%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Part of the total run time spent waiting due to load imbalance: 4.1%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: -83: NOTE: 10 % of the run time was spent in domain decomposition, +83: NOTE: 11 % of the run time was spent in domain decomposition, 83: 5 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 27 % of the run time was spent communicating energies, +83: NOTE: 25 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.003 0.002 190.9 +83: Time: 0.002 0.001 193.2 83: (ns/day) (hour/ns) -83: Performance: 876.391 0.027 +83: Performance: 1366.288 0.018 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78892,22 +78924,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.0%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: Average load imbalance: 1.8%. +83: The balanceable part of the MD step is 44%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.8%. 83: 83: -83: NOTE: 10 % of the run time was spent in domain decomposition, -83: 5 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) -83: -83: NOTE: 29 % of the run time was spent communicating energies, +83: NOTE: 31 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.003 0.002 190.6 +83: Time: 0.001 0.001 190.5 83: (ns/day) (hour/ns) -83: Performance: 882.480 0.027 +83: Performance: 1951.099 0.012 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -78970,22 +78998,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 6.2%. -83: The balanceable part of the MD step is 25%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.6%. -83: +83: Average load imbalance: 0.9%. +83: The balanceable part of the MD step is 45%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.4%. 83: -83: NOTE: 35 % of the run time was spent in domain decomposition, -83: 4 % of the run time was spent in pair search, -83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 20 % of the run time was spent communicating energies, +83: NOTE: 31 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.004 0.002 193.7 +83: Time: 0.001 0.001 190.2 83: (ns/day) (hour/ns) -83: Performance: 719.696 0.033 +83: Performance: 1941.262 0.012 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -79047,32 +79071,33 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.4%. -83: The balanceable part of the MD step is 47%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 1.2%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 9.9%. +83: The balanceable part of the MD step is 46%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 4.6%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: 83: NOTE: 10 % of the run time was spent in domain decomposition, 83: 5 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 28 % of the run time was spent communicating energies, +83: NOTE: 26 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.003 0.001 191.3 +83: Time: 0.002 0.001 193.3 83: (ns/day) (hour/ns) -83: Performance: 1059.158 0.023 +83: Performance: 1377.131 0.017 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (68 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (68 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (32 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (32 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (81 ms total) +83: [==========] 1 test from 1 test suite ran. (39 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.10 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.05 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -79129,9 +79154,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.003 0.003 98.1 +84: Time: 0.003 0.003 98.4 84: (ns/day) (hour/ns) -84: Performance: 449.252 0.053 +84: Performance: 449.744 0.053 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79178,9 +79203,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1197.860 0.020 +84: Performance: 1158.006 0.021 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79237,9 +79262,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1509.949 0.016 +84: Performance: 1720.836 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79297,9 +79322,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 1642.825 0.015 +84: Performance: 1961.348 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79357,9 +79382,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 1795.045 0.013 +84: Performance: 2116.315 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -79417,12 +79442,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 1204.182 0.020 +84: Performance: 2089.045 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (52 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (48 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -79478,9 +79503,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1446.149 0.017 +84: Performance: 1622.063 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79535,9 +79560,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 1155.184 0.021 +84: Performance: 1998.246 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79594,9 +79619,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.6 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2245.114 0.011 +84: Performance: 2468.187 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79654,9 +79679,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2006.055 0.012 +84: Performance: 2386.902 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79713,13 +79738,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 22 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 1304.934 0.018 +84: Performance: 2477.119 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: @@ -79777,12 +79799,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2316.884 0.010 +84: Performance: 1819.969 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (33 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -79832,7 +79854,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1742.742 0.014 +84: Performance: 2029.850 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79879,9 +79901,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2147.297 0.011 +84: Performance: 2440.806 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79930,9 +79952,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 1643.702 0.015 +84: Performance: 2849.488 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79981,13 +80003,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 37 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.3 +84: Time: 0.001 0.001 94.7 84: (ns/day) (hour/ns) -84: Performance: 1338.387 0.018 +84: Performance: 2762.598 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80037,9 +80056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2554.143 0.009 +84: Performance: 2792.654 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: @@ -80089,12 +80108,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2576.576 0.009 +84: Performance: 2809.208 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -80142,9 +80161,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2035.214 0.012 +84: Performance: 2200.998 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80191,9 +80210,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2383.208 0.010 +84: Performance: 2608.211 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80242,9 +80261,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 94.7 +84: Time: 0.000 0.000 94.9 84: (ns/day) (hour/ns) -84: Performance: 2865.392 0.008 +84: Performance: 2966.102 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80294,9 +80313,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.000 0.001 94.8 84: (ns/day) (hour/ns) -84: Performance: 2623.762 0.009 +84: Performance: 2837.676 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80346,9 +80365,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2679.684 0.009 +84: Performance: 2734.396 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: @@ -80398,9 +80417,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2717.509 0.009 +84: Performance: 2795.188 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms) @@ -80447,9 +80466,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2104.028 0.011 +84: Performance: 2280.012 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80492,9 +80511,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2491.142 0.010 +84: Performance: 2670.392 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80549,7 +80568,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2904.570 0.008 +84: Performance: 2930.825 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80603,9 +80622,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 94.9 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2822.077 0.009 +84: Performance: 2125.075 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80659,9 +80678,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.1 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2825.960 0.008 +84: Performance: 2728.341 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: @@ -80715,12 +80734,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 94.7 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2809.208 0.009 +84: Performance: 2792.654 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -80772,9 +80791,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2061.778 0.012 +84: Performance: 2127.277 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80825,9 +80844,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2465.224 0.010 +84: Performance: 2419.715 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80880,9 +80899,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.0 +84: Time: 0.000 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2910.058 0.008 +84: Performance: 2831.155 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80938,7 +80957,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2680.850 0.009 +84: Performance: 2707.953 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -80992,9 +81011,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2654.284 0.009 +84: Performance: 2696.102 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: @@ -81048,12 +81067,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2671.550 0.009 +84: Performance: 2713.918 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (23 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -81099,7 +81118,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2010.638 0.012 +84: Performance: 2130.956 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81144,7 +81163,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2368.548 0.010 +84: Performance: 2528.979 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81189,9 +81208,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.0 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2823.370 0.009 +84: Performance: 2929.431 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81237,9 +81256,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2665.770 0.009 +84: Performance: 2825.960 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81285,9 +81304,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2656.573 0.009 +84: Performance: 2804.094 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: @@ -81333,9 +81352,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2658.867 0.009 +84: Performance: 2753.953 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms) @@ -81382,9 +81401,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2029.850 0.012 +84: Performance: 2193.944 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81427,9 +81446,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2328.267 0.010 +84: Performance: 2556.263 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81474,9 +81493,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.0 +84: Time: 0.000 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2844.226 0.008 +84: Performance: 2923.870 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81522,9 +81541,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2647.440 0.009 +84: Performance: 2797.726 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81572,7 +81591,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2706.763 0.009 +84: Performance: 2795.188 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: @@ -81618,9 +81637,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2683.185 0.009 +84: Performance: 2785.079 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (24 ms) @@ -81672,9 +81691,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2113.411 0.011 +84: Performance: 2309.068 0.010 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81724,7 +81743,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2445.651 0.010 +84: Performance: 2675.030 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81782,9 +81801,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.000 94.8 +84: Time: 0.000 0.000 95.1 84: (ns/day) (hour/ns) -84: Performance: 3006.634 0.008 +84: Performance: 2970.392 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81843,9 +81862,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 94.7 +84: Time: 0.000 0.001 94.8 84: (ns/day) (hour/ns) -84: Performance: 2804.094 0.009 +84: Performance: 2810.490 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -81904,9 +81923,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.000 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2771.297 0.009 +84: Performance: 2895.016 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: @@ -81965,12 +81984,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.000 0.001 95.0 84: (ns/day) (hour/ns) -84: Performance: 2752.723 0.009 +84: Performance: 2928.039 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (23 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -82029,7 +82048,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2089.045 0.011 +84: Performance: 2204.937 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82087,7 +82106,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2459.319 0.010 +84: Performance: 2650.858 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82145,9 +82164,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.1 +84: Time: 0.000 0.000 95.1 84: (ns/day) (hour/ns) -84: Performance: 2925.258 0.008 +84: Performance: 2973.260 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82206,9 +82225,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2765.078 0.009 +84: Performance: 2757.652 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82267,9 +82286,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.000 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2756.418 0.009 +84: Performance: 2798.998 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: @@ -82328,12 +82347,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2690.216 0.009 +84: Performance: 2814.342 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -82382,9 +82401,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1976.450 0.012 +84: Performance: 1674.074 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82432,9 +82451,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2348.682 0.010 +84: Performance: 2552.027 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82484,9 +82503,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.2 +84: Time: 0.000 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2886.876 0.008 +84: Performance: 2814.342 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82537,9 +82556,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 2642.897 0.009 +84: Performance: 2011.294 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82590,9 +82609,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2675.030 0.009 +84: Performance: 2707.953 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: @@ -82643,12 +82662,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 93.4 84: (ns/day) (hour/ns) -84: Performance: 2625.999 0.009 +84: Performance: 2607.107 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (24 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -82697,9 +82716,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2015.901 0.012 +84: Performance: 2076.371 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82746,10 +82765,13 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 24 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 2328.267 0.010 +84: Performance: 1842.283 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82799,9 +82821,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.000 0.001 95.1 +84: Time: 0.000 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2820.785 0.009 +84: Performance: 2866.726 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82852,9 +82874,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2620.414 0.009 +84: Performance: 2756.418 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -82905,9 +82927,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2637.240 0.009 +84: Performance: 2838.983 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: @@ -82958,9 +82980,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.000 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2609.315 0.009 +84: Performance: 2822.077 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (24 ms) @@ -83007,9 +83029,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 2060.399 0.012 +84: Performance: 2264.924 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83054,7 +83076,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2291.035 0.010 +84: Performance: 2673.869 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83107,9 +83129,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.000 0.000 96.0 84: (ns/day) (hour/ns) -84: Performance: 2801.543 0.009 +84: Performance: 3040.767 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83163,9 +83185,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.000 0.000 95.9 84: (ns/day) (hour/ns) -84: Performance: 2637.240 0.009 +84: Performance: 2940.618 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83219,9 +83241,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.000 0.000 95.7 84: (ns/day) (hour/ns) -84: Performance: 2644.032 0.009 +84: Performance: 2947.652 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: @@ -83275,9 +83297,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.000 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2668.079 0.009 +84: Performance: 2911.434 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (24 ms) @@ -83334,7 +83356,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1989.213 0.012 +84: Performance: 2196.290 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83385,9 +83407,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2365.819 0.010 +84: Performance: 2559.449 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83440,9 +83462,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.000 0.000 96.0 84: (ns/day) (hour/ns) -84: Performance: 2669.235 0.009 +84: Performance: 2986.231 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83496,9 +83518,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2516.582 0.010 +84: Performance: 2810.490 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83552,9 +83574,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2532.098 0.009 +84: Performance: 2703.200 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: @@ -83610,7 +83632,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2535.224 0.009 +84: Performance: 2756.418 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (24 ms) @@ -83657,9 +83679,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1960.100 0.012 +84: Performance: 2192.382 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83704,7 +83726,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2248.392 0.011 +84: Performance: 2570.127 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83749,9 +83771,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.000 0.000 96.1 84: (ns/day) (hour/ns) -84: Performance: 2696.102 0.009 +84: Performance: 2958.979 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83797,9 +83819,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2540.451 0.009 +84: Performance: 2792.654 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -83845,9 +83867,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2531.057 0.009 +84: Performance: 2783.820 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: @@ -83893,9 +83915,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2545.700 0.009 +84: Performance: 2719.909 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms) @@ -83942,9 +83964,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 2020.529 0.012 +84: Performance: 2128.012 0.011 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83987,9 +84009,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 2283.393 0.011 +84: Performance: 2482.109 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84034,9 +84056,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.000 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2772.544 0.009 +84: Performance: 2836.369 0.008 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84082,9 +84104,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2646.303 0.009 +84: Performance: 2694.923 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84132,7 +84154,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2557.324 0.009 +84: Performance: 2718.709 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: @@ -84180,7 +84202,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2604.902 0.009 +84: Performance: 2721.110 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms) @@ -84231,9 +84253,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 98.0 84: (ns/day) (hour/ns) -84: Performance: 1704.647 0.014 +84: Performance: 1821.583 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84282,7 +84304,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1953.883 0.012 +84: Performance: 2071.484 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84339,9 +84361,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 2234.528 0.011 +84: Performance: 2323.875 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84401,7 +84423,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 2103.310 0.011 +84: Performance: 2179.969 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84459,9 +84481,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 2103.310 0.011 +84: Performance: 2088.337 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: @@ -84519,9 +84541,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 2130.219 0.011 +84: Performance: 2113.411 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms) @@ -84580,9 +84602,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 1660.985 0.014 +84: Performance: 1592.296 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84637,9 +84659,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1806.626 0.013 +84: Performance: 1780.004 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84696,9 +84718,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 2056.960 0.012 +84: Performance: 2063.850 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84758,7 +84780,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1896.151 0.013 +84: Performance: 1959.476 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -84816,9 +84838,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1866.281 0.013 +84: Performance: 2023.848 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 84: @@ -84876,12 +84898,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1904.357 0.013 +84: Performance: 1982.173 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -84929,9 +84951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 1540.534 0.016 +84: Performance: 1699.943 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84978,9 +85000,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.7 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 1706.536 0.014 +84: Performance: 1932.432 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85029,9 +85051,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1939.734 0.012 +84: Performance: 2113.411 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85081,9 +85103,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1806.626 0.013 +84: Performance: 2013.266 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85133,9 +85155,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1824.820 0.013 +84: Performance: 1991.786 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: @@ -85185,9 +85207,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1821.583 0.013 +84: Performance: 2037.907 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) @@ -85234,9 +85256,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1255.982 0.019 +84: Performance: 1811.407 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85279,9 +85301,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1834.056 0.013 +84: Performance: 2018.543 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85336,7 +85358,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2080.579 0.012 +84: Performance: 2220.034 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85390,9 +85412,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1962.598 0.012 +84: Performance: 2038.582 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85446,9 +85468,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 1972.021 0.012 +84: Performance: 2003.445 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: @@ -85502,9 +85524,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1968.870 0.012 +84: Performance: 2015.901 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (25 ms) @@ -85559,9 +85581,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1594.357 0.015 +84: Performance: 1700.882 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85614,7 +85636,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1772.833 0.014 +84: Performance: 1892.656 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85667,9 +85689,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 1997.598 0.012 +84: Performance: 2099.725 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85723,9 +85745,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.8 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1881.097 0.013 +84: Performance: 1989.856 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -85779,9 +85801,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1852.253 0.013 +84: Performance: 1961.348 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: @@ -85835,9 +85857,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1860.083 0.013 +84: Performance: 2015.901 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (25 ms) @@ -85884,9 +85906,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1537.458 0.016 +84: Performance: 1711.752 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85929,9 +85951,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1714.610 0.014 +84: Performance: 1899.659 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85978,7 +86000,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1952.026 0.012 +84: Performance: 2101.157 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86026,7 +86048,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1809.279 0.013 +84: Performance: 1995.011 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86074,7 +86096,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1840.632 0.013 +84: Performance: 1923.382 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: @@ -86120,9 +86142,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1837.338 0.013 +84: Performance: 1944.018 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms) @@ -86169,9 +86191,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1394.746 0.017 +84: Performance: 1256.239 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86214,9 +86236,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1516.267 0.016 +84: Performance: 1607.251 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86271,7 +86293,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1657.410 0.014 +84: Performance: 1751.662 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86327,7 +86349,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1591.062 0.015 +84: Performance: 1641.512 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86381,9 +86403,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1602.235 0.015 +84: Performance: 1663.227 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: @@ -86437,9 +86459,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1603.486 0.015 +84: Performance: 1659.643 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (26 ms) @@ -86496,9 +86518,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1056.706 0.023 +84: Performance: 1116.050 0.022 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86551,9 +86573,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1118.684 0.021 +84: Performance: 1189.304 0.020 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86616,9 +86638,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1259.320 0.019 +84: Performance: 1293.971 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86682,9 +86704,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1222.583 0.020 +84: Performance: 1258.548 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -86748,9 +86770,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1204.417 0.020 +84: Performance: 1258.805 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 84: @@ -86814,12 +86836,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.4 84: (ns/day) (hour/ns) -84: Performance: 1198.792 0.020 +84: Performance: 1224.040 0.020 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -86863,9 +86885,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1294.514 0.019 +84: Performance: 1401.728 0.017 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86910,7 +86932,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1404.284 0.017 +84: Performance: 1534.777 0.016 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86955,9 +86977,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1560.829 0.015 +84: Performance: 1667.730 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87003,9 +87025,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1517.388 0.016 +84: Performance: 1577.213 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87051,9 +87073,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1501.119 0.016 +84: Performance: 1588.601 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: @@ -87099,16 +87121,16 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1496.743 0.016 +84: Performance: 1599.323 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (27 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (659 ms total) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (664 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (673 ms total) +84: [==========] 25 tests from 1 test suite ran. (677 ms total) 84: [ PASSED ] 25 tests. 84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.70 sec test 85 @@ -87171,19 +87193,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.9%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.1%. +85: The balanceable part of the MD step is 54%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.004 195.5 +85: Time: 0.007 0.004 195.3 85: (ns/day) (hour/ns) -85: Performance: 393.309 0.061 +85: Performance: 396.091 0.061 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87234,19 +87257,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.5%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.5 +85: Time: 0.004 0.002 191.6 85: (ns/day) (hour/ns) -85: Performance: 805.043 0.030 +85: Performance: 765.672 0.031 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87308,22 +87332,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 2.2%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.9%. 85: 85: 85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.9 +85: Time: 0.003 0.002 189.6 85: (ns/day) (hour/ns) -85: Performance: 962.518 0.025 +85: Performance: 965.081 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87386,22 +87410,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.1%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.5%. +85: Average load imbalance: 0.3%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.1%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 19 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.7 +85: Time: 0.003 0.002 190.7 85: (ns/day) (hour/ns) -85: Performance: 985.616 0.024 +85: Performance: 928.849 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87464,22 +87488,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.5%. +85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 1.3%. 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 5 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.8 +85: Time: 0.003 0.001 187.5 85: (ns/day) (hour/ns) -85: Performance: 1063.088 0.023 +85: Performance: 995.973 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: @@ -87541,26 +87561,27 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.7%. 85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 21 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.9 +85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1081.850 0.022 +85: Performance: 1104.742 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (70 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -87621,18 +87642,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.5%. +85: Average load imbalance: 1.1%. 85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: 85: 85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.5 +85: Time: 0.003 0.002 192.6 85: (ns/day) (hour/ns) -85: Performance: 833.188 0.029 +85: Performance: 937.971 0.026 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87692,18 +87713,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: Average load imbalance: 1.5%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.8%. 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 994.366 0.024 +85: Performance: 1075.147 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87764,19 +87789,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.2%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.2 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 986.642 0.024 +85: Performance: 1203.829 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87839,13 +87869,13 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.6%. +85: Average load imbalance: 4.9%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: @@ -87853,9 +87883,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1135.175 0.021 +85: Performance: 1177.934 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -87918,23 +87948,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.0%. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1236.446 0.019 +85: Performance: 1212.835 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: @@ -87997,23 +88027,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.3%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Average load imbalance: 7.2%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 10 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1281.988 0.019 +85: Performance: 1244.313 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (48 ms) @@ -88069,18 +88099,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. +85: Average load imbalance: 3.2%. 85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Part of the total run time spent waiting due to load imbalance: 1.7%. 85: 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 193.4 +85: Time: 0.003 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1003.191 0.024 +85: Performance: 1092.207 0.022 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88131,24 +88161,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.1%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 5 % of the run time was spent in pair search, +85: NOTE: 20 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.003 0.002 194.5 85: (ns/day) (hour/ns) -85: Performance: 1201.715 0.020 +85: Performance: 929.480 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88202,23 +88231,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.2%. +85: Average load imbalance: 8.0%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Part of the total run time spent waiting due to load imbalance: 3.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.0 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1325.572 0.018 +85: Performance: 1402.685 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88273,23 +88302,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.0%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.9%. +85: Average load imbalance: 9.6%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, +85: NOTE: 11 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1190.223 0.020 +85: Performance: 1399.022 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88344,23 +88373,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.7%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.5%. +85: Average load imbalance: 8.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 10 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1297.787 0.018 +85: Performance: 1324.147 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: @@ -88415,9 +88444,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.6%. -85: The balanceable part of the MD step is 48%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.6%. +85: Average load imbalance: 8.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -88429,9 +88458,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1221.250 0.020 +85: Performance: 1394.904 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (39 ms) @@ -88486,20 +88515,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.5%. +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.8%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: Part of the total run time spent waiting due to load imbalance: 1.9%. 85: 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 194.3 +85: Time: 0.003 0.001 193.5 85: (ns/day) (hour/ns) -85: Performance: 939.903 0.026 +85: Performance: 1124.196 0.021 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88551,13 +88579,13 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.8%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 49%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 10 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: @@ -88565,9 +88593,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.1 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1295.876 0.019 +85: Performance: 1316.085 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88621,23 +88649,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.4%. +85: Average load imbalance: 13.0%. 85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.2%. +85: Part of the total run time spent waiting due to load imbalance: 5.8%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 11 % of the run time was spent in pair search, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 21 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.7 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1173.335 0.020 +85: Performance: 1351.007 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88692,13 +88725,13 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.9%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Average load imbalance: 9.7%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, +85: NOTE: 14 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: @@ -88706,9 +88739,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1345.255 0.018 +85: Performance: 1341.447 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -88762,20 +88795,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.5%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.2%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.3%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.1 +85: Time: 0.003 0.002 189.5 85: (ns/day) (hour/ns) -85: Performance: 1169.104 0.021 +85: Performance: 824.380 0.029 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 85: @@ -88829,32 +88865,26 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 11.5%. -85: The balanceable part of the MD step is 44%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.7%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.7%. 85: -85: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 5 % of the run time was spent in pair search, +85: NOTE: 14 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.003 0.002 189.9 85: (ns/day) (hour/ns) -85: Performance: 1395.694 0.017 +85: Performance: 821.358 0.029 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (36 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (47 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -88904,9 +88934,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.1 +85: Time: 0.004 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 1365.834 0.018 +85: Performance: 707.586 0.034 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88951,13 +88981,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.8 +85: Time: 0.004 0.002 192.3 85: (ns/day) (hour/ns) -85: Performance: 1458.647 0.016 +85: Performance: 718.437 0.033 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89012,13 +89042,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 1666.151 0.014 +85: Performance: 1154.750 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89074,13 +89104,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 184.8 85: (ns/day) (hour/ns) -85: Performance: 1609.981 0.015 +85: Performance: 1216.307 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89136,13 +89166,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1691.309 0.014 +85: Performance: 1246.327 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 85: @@ -89198,16 +89228,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1687.141 0.014 +85: Performance: 1239.431 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (62 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -89261,13 +89291,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.3 +85: Time: 0.003 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 1346.872 0.018 +85: Performance: 960.641 0.025 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89320,13 +89350,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1500.936 0.016 +85: Performance: 1128.934 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89381,13 +89411,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1626.774 0.015 +85: Performance: 1359.204 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89443,13 +89473,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1524.145 0.016 +85: Performance: 1374.672 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89505,13 +89535,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1599.323 0.015 +85: Performance: 1383.937 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 85: @@ -89571,12 +89601,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1643.263 0.015 +85: Performance: 1326.999 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (32 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (48 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -89622,13 +89652,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.2 +85: Time: 0.003 0.002 185.1 85: (ns/day) (hour/ns) -85: Performance: 1285.063 0.019 +85: Performance: 821.029 0.029 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89673,13 +89703,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1512.173 0.016 +85: Performance: 1385.026 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89730,9 +89760,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1617.591 0.015 +85: Performance: 1574.190 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89780,13 +89810,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1324.716 0.018 +85: Performance: 1367.957 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -89834,13 +89864,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.003 0.002 189.3 85: (ns/day) (hour/ns) -85: Performance: 1600.154 0.015 +85: Performance: 876.890 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 85: @@ -89888,16 +89918,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.003 0.002 188.8 85: (ns/day) (hour/ns) -85: Performance: 1504.970 0.016 +85: Performance: 924.320 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (52 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -89947,9 +89977,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.004 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 1367.653 0.018 +85: Performance: 667.706 0.036 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89994,13 +90024,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.1 +85: Time: 0.003 0.002 190.4 85: (ns/day) (hour/ns) -85: Performance: 1515.894 0.016 +85: Performance: 811.352 0.030 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90047,13 +90077,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 189.1 85: (ns/day) (hour/ns) -85: Performance: 1380.371 0.017 +85: Performance: 1142.967 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90101,13 +90131,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.003 0.002 191.6 85: (ns/day) (hour/ns) -85: Performance: 1593.738 0.015 +85: Performance: 958.027 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90155,13 +90185,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.9 +85: Time: 0.002 0.001 189.9 85: (ns/day) (hour/ns) -85: Performance: 1506.810 0.016 +85: Performance: 1267.090 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 85: @@ -90209,16 +90239,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.003 0.002 189.2 85: (ns/day) (hour/ns) -85: Performance: 1563.007 0.015 +85: Performance: 894.980 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (66 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -90273,9 +90303,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.004 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 1394.588 0.017 +85: Performance: 711.755 0.034 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90325,13 +90355,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.003 0.002 190.6 85: (ns/day) (hour/ns) -85: Performance: 1334.039 0.018 +85: Performance: 856.888 0.028 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90391,13 +90421,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.003 0.001 188.8 85: (ns/day) (hour/ns) -85: Performance: 1775.131 0.014 +85: Performance: 1009.685 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90458,13 +90488,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 188.7 85: (ns/day) (hour/ns) -85: Performance: 1718.197 0.014 +85: Performance: 1118.786 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90525,13 +90555,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 189.4 85: (ns/day) (hour/ns) -85: Performance: 1549.055 0.015 +85: Performance: 1263.841 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 85: @@ -90592,16 +90622,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 1706.299 0.014 +85: Performance: 1336.934 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (32 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (67 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -90664,9 +90694,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.8 +85: Time: 0.003 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1386.116 0.017 +85: Performance: 1079.102 0.022 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90724,13 +90754,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1387.053 0.017 +85: Performance: 1313.559 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90794,9 +90824,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1689.917 0.014 +85: Performance: 1398.070 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90857,13 +90887,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.002 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 1650.085 0.015 +85: Performance: 1464.019 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -90924,13 +90954,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 191.1 85: (ns/day) (hour/ns) -85: Performance: 1402.845 0.017 +85: Performance: 1527.357 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 85: @@ -90991,16 +91021,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 1588.601 0.015 +85: Performance: 1155.075 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (32 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (45 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -91055,9 +91085,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.8 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1334.907 0.018 +85: Performance: 1293.427 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91107,13 +91137,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.0 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1308.815 0.018 +85: Performance: 1504.418 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91171,7 +91201,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1623.559 0.015 +85: Performance: 1544.783 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91224,13 +91254,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1548.861 0.015 +85: Performance: 1630.434 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91283,13 +91313,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.1 +85: Time: 0.002 0.001 178.1 85: (ns/day) (hour/ns) -85: Performance: 1598.286 0.015 +85: Performance: 1363.868 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 85: @@ -91342,16 +91372,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 188.8 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1526.411 0.016 +85: Performance: 1595.389 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -91402,13 +91432,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 23 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.3 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1226.477 0.020 +85: Performance: 1380.835 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91458,13 +91488,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1501.485 0.016 +85: Performance: 1487.527 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91516,13 +91546,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1463.845 0.016 +85: Performance: 1592.914 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91581,7 +91611,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1609.561 0.015 +85: Performance: 1582.683 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -91634,13 +91664,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1607.671 0.015 +85: Performance: 1637.367 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 85: @@ -91693,16 +91723,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.8 +85: Time: 0.002 0.001 188.5 85: (ns/day) (hour/ns) -85: Performance: 1337.805 0.018 +85: Performance: 1423.427 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -91752,9 +91782,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.8 +85: Time: 0.002 0.001 194.0 85: (ns/day) (hour/ns) -85: Performance: 1429.372 0.017 +85: Performance: 1382.849 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91799,13 +91829,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.3 +85: Time: 0.002 0.001 193.8 85: (ns/day) (hour/ns) -85: Performance: 1569.178 0.015 +85: Performance: 1383.005 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91866,7 +91896,7 @@ 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1822.122 0.013 +85: Performance: 1710.801 0.014 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91922,13 +91952,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1777.949 0.013 +85: Performance: 1561.819 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -91988,9 +92018,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.9 +85: Time: 0.002 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 1655.406 0.014 +85: Performance: 1701.821 0.014 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 85: @@ -92046,16 +92076,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 182.6 85: (ns/day) (hour/ns) -85: Performance: 1736.601 0.014 +85: Performance: 1620.143 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -92109,13 +92139,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 23 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 194.0 +85: Time: 0.002 0.001 193.7 85: (ns/day) (hour/ns) -85: Performance: 1266.700 0.019 +85: Performance: 1373.140 0.017 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92168,13 +92198,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.3 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 1490.226 0.016 +85: Performance: 1537.842 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92229,13 +92259,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 1610.613 0.015 +85: Performance: 1608.090 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92291,13 +92321,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 1551.201 0.015 +85: Performance: 1550.225 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92353,17 +92383,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 17 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 194.2 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1264.360 0.019 +85: Performance: 1517.761 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 85: @@ -92423,12 +92449,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.4 +85: Time: 0.002 0.001 191.9 85: (ns/day) (hour/ns) -85: Performance: 1580.450 0.015 +85: Performance: 1560.039 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -92478,9 +92504,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.8 +85: Time: 0.002 0.001 194.1 85: (ns/day) (hour/ns) -85: Performance: 1290.853 0.019 +85: Performance: 1294.514 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92525,13 +92551,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 1505.337 0.016 +85: Performance: 1507.363 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92578,13 +92604,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1581.870 0.015 +85: Performance: 1361.758 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92632,13 +92658,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1573.788 0.015 +85: Performance: 1584.515 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -92686,13 +92712,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.4 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1634.110 0.015 +85: Performance: 1643.921 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 85: @@ -92744,12 +92770,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.6 +85: Time: 0.002 0.001 192.7 85: (ns/day) (hour/ns) -85: Performance: 1533.249 0.016 +85: Performance: 1575.801 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -92799,9 +92825,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.8 +85: Time: 0.002 0.001 193.7 85: (ns/day) (hour/ns) -85: Performance: 1371.612 0.017 +85: Performance: 1353.530 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92846,13 +92872,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.3 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1574.593 0.015 +85: Performance: 1458.474 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92899,13 +92925,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1565.191 0.015 +85: Performance: 1635.411 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92953,13 +92979,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1592.090 0.015 +85: Performance: 1539.956 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93007,13 +93033,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.7 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 1620.996 0.015 +85: Performance: 1593.944 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 85: @@ -93061,16 +93087,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.0 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1492.211 0.016 +85: Performance: 1450.063 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (32 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -93123,9 +93149,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.2%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.8%. +85: Average load imbalance: 4.8%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -93133,9 +93159,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.9 +85: Time: 0.003 0.002 192.3 85: (ns/day) (hour/ns) -85: Performance: 889.167 0.027 +85: Performance: 903.710 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93187,9 +93213,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.1%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Average load imbalance: 6.0%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -93197,9 +93223,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.0 +85: Time: 0.003 0.002 192.2 85: (ns/day) (hour/ns) -85: Performance: 948.732 0.025 +85: Performance: 942.780 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93261,12 +93287,12 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 12.0%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.6%. +85: Average load imbalance: 11.2%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +85: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 85: in the domain decomposition. 85: You can consider manually changing the decomposition (option -dd); 85: e.g. by using fewer domains along the box dimension in which there is @@ -93276,9 +93302,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.3 +85: Time: 0.003 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1074.023 0.022 +85: Performance: 1108.718 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93341,8 +93367,8 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 13.1%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Average load imbalance: 11.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 5.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: @@ -93352,14 +93378,10 @@ 85: e.g. by using fewer domains along the box dimension in which there is 85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 6 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.4 +85: Time: 0.003 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 979.427 0.025 +85: Performance: 1034.785 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93422,21 +93444,21 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 13.2%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.4%. +85: Average load imbalance: 12.8%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.4 % of the available CPU time was lost due to load imbalance +85: NOTE: 5.6 % of the available CPU time was lost due to load imbalance 85: in the domain decomposition. 85: You can consider manually changing the decomposition (option -dd); 85: e.g. by using fewer domains along the box dimension in which there is 85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.8 +85: Time: 0.003 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 1036.526 0.023 +85: Performance: 1086.429 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 85: @@ -93499,24 +93521,24 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 13.1%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.7%. +85: Average load imbalance: 12.2%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +85: NOTE: 5.3 % of the available CPU time was lost due to load imbalance 85: in the domain decomposition. 85: You can consider manually changing the decomposition (option -dd); 85: e.g. by using fewer domains along the box dimension in which there is 85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.8 +85: Time: 0.003 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1066.308 0.023 +85: Performance: 1045.852 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (34 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -93577,19 +93599,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.5%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.1%. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 194.0 +85: Time: 0.003 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 764.864 0.031 +85: Performance: 856.768 0.028 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93649,19 +93671,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.5%. +85: Average load imbalance: 5.4%. 85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.1%. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.8 +85: Time: 0.003 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 933.353 0.026 +85: Performance: 877.953 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93723,24 +93745,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.1%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.0%. +85: Average load imbalance: 7.6%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.0 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.8 +85: Time: 0.003 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 942.203 0.025 +85: Performance: 1020.304 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93803,24 +93820,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.8%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.0%. +85: Average load imbalance: 7.6%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.0 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.7 +85: Time: 0.003 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 955.131 0.025 +85: Performance: 932.999 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -93883,24 +93895,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.9%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.1%. +85: Average load imbalance: 8.4%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.6 +85: Time: 0.003 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 936.688 0.026 +85: Performance: 991.565 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 85: @@ -93963,22 +93970,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 10.2%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.6%. +85: Average load imbalance: 7.5%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 9 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.8 +85: Time: 0.003 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 878.767 0.027 +85: Performance: 921.279 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (34 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -94031,19 +94038,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.0%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.4%. +85: Average load imbalance: 4.7%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.2 +85: Time: 0.003 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 865.982 0.028 +85: Performance: 881.596 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94095,19 +94102,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.3%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.7%. +85: Average load imbalance: 5.2%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 11 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.9 +85: Time: 0.003 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 886.608 0.027 +85: Performance: 928.010 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94161,24 +94168,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.9%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.2%. +85: Average load imbalance: 8.0%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.2 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.1 +85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 986.168 0.024 +85: Performance: 1009.272 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94233,9 +94235,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.9%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.0%. +85: Average load imbalance: 8.2%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -94243,9 +94245,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.8 +85: Time: 0.003 0.002 191.6 85: (ns/day) (hour/ns) -85: Performance: 836.810 0.029 +85: Performance: 963.798 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94300,9 +94302,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.2%. +85: Average load imbalance: 8.1%. 85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.7%. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -94310,9 +94312,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.1 +85: Time: 0.003 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 930.392 0.026 +85: Performance: 946.328 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 85: @@ -94367,22 +94369,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.9%. +85: Average load imbalance: 7.8%. 85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.5%. +85: Part of the total run time spent waiting due to load imbalance: 3.9%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.6 +85: Time: 0.003 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 894.071 0.027 +85: Performance: 960.417 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (34 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -94432,9 +94434,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.8 +85: Time: 0.003 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 911.668 0.026 +85: Performance: 905.903 0.026 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94483,9 +94485,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 188.8 +85: Time: 0.003 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 982.551 0.024 +85: Performance: 1034.004 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94540,13 +94542,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.5 +85: Time: 0.003 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 1096.191 0.022 +85: Performance: 1027.022 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94606,9 +94608,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.7 +85: Time: 0.003 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 1050.937 0.023 +85: Performance: 1098.537 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94664,13 +94666,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.6 +85: Time: 0.003 0.001 189.7 85: (ns/day) (hour/ns) -85: Performance: 1076.462 0.022 +85: Performance: 1070.291 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 85: @@ -94726,16 +94728,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.5 +85: Time: 0.002 0.001 189.3 85: (ns/day) (hour/ns) -85: Performance: 1081.185 0.022 +85: Performance: 1124.299 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (35 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -94789,13 +94791,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.0 +85: Time: 0.003 0.002 191.5 85: (ns/day) (hour/ns) -85: Performance: 868.362 0.028 +85: Performance: 908.173 0.026 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94852,9 +94854,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.3 +85: Time: 0.003 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 986.011 0.024 +85: Performance: 1012.673 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94909,13 +94911,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.9 +85: Time: 0.003 0.001 190.0 85: (ns/day) (hour/ns) -85: Performance: 1034.525 0.023 +85: Performance: 1038.186 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94971,13 +94973,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.3 +85: Time: 0.003 0.002 190.8 85: (ns/day) (hour/ns) -85: Performance: 993.164 0.024 +85: Performance: 908.709 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95033,13 +95035,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.5 +85: Time: 0.003 0.001 190.8 85: (ns/day) (hour/ns) -85: Performance: 930.392 0.026 +85: Performance: 994.366 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 85: @@ -95099,12 +95101,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.4 +85: Time: 0.003 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 994.687 0.024 +85: Performance: 988.621 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (35 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (37 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -95150,13 +95152,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.6 +85: Time: 0.003 0.002 188.9 85: (ns/day) (hour/ns) -85: Performance: 881.785 0.027 +85: Performance: 898.439 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95201,13 +95203,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.1 +85: Time: 0.003 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 967.810 0.025 +85: Performance: 1011.509 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95254,13 +95256,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 13 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.9 +85: Time: 0.003 0.001 189.7 85: (ns/day) (hour/ns) -85: Performance: 974.932 0.025 +85: Performance: 1002.130 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95312,9 +95314,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.0 +85: Time: 0.003 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 977.639 0.025 +85: Performance: 1018.701 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95362,13 +95364,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 9 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.0 +85: Time: 0.003 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 897.000 0.027 +85: Performance: 1006.058 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 85: @@ -95420,12 +95422,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.2 +85: Time: 0.003 0.002 174.7 85: (ns/day) (hour/ns) -85: Performance: 968.723 0.025 +85: Performance: 951.223 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (36 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (38 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -95475,9 +95477,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.8 +85: Time: 0.004 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 705.398 0.034 +85: Performance: 710.605 0.034 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95526,9 +95528,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.3 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 707.545 0.034 +85: Performance: 741.436 0.032 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95587,9 +95589,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.9 +85: Time: 0.004 0.002 192.3 85: (ns/day) (hour/ns) -85: Performance: 801.430 0.030 +85: Performance: 768.106 0.031 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95645,13 +95647,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 15 % of the run time was spent communicating energies, +85: NOTE: 16 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.1 +85: Time: 0.004 0.002 192.2 85: (ns/day) (hour/ns) -85: Performance: 743.674 0.032 +85: Performance: 789.314 0.030 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95707,13 +95709,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 16 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.4 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 770.652 0.031 +85: Performance: 765.434 0.031 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 85: @@ -95769,16 +95771,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 16 % of the run time was spent communicating energies, +85: NOTE: 17 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.6 +85: Time: 0.004 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 749.099 0.032 +85: Performance: 764.010 0.031 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (38 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (40 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -95834,13 +95836,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 19 % of the run time was spent communicating energies, +85: NOTE: 18 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 195.0 +85: Time: 0.006 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 504.739 0.048 +85: Performance: 512.763 0.047 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95895,13 +95897,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 19 % of the run time was spent communicating energies, +85: NOTE: 21 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 194.8 +85: Time: 0.005 0.003 192.5 85: (ns/day) (hour/ns) -85: Performance: 530.126 0.045 +85: Performance: 537.222 0.045 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95970,9 +95972,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 194.4 +85: Time: 0.005 0.003 193.9 85: (ns/day) (hour/ns) -85: Performance: 551.210 0.044 +85: Performance: 574.254 0.042 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96042,9 +96044,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 194.6 +85: Time: 0.005 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 549.268 0.044 +85: Performance: 572.041 0.042 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96114,9 +96116,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 194.7 +85: Time: 0.005 0.003 194.2 85: (ns/day) (hour/ns) -85: Performance: 548.950 0.044 +85: Performance: 564.545 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 85: @@ -96182,16 +96184,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 18 % of the run time was spent communicating energies, +85: NOTE: 19 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 194.9 +85: Time: 0.005 0.003 194.0 85: (ns/day) (hour/ns) -85: Performance: 553.711 0.043 +85: Performance: 548.486 0.044 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (44 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (45 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -96241,9 +96243,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 194.0 +85: Time: 0.004 0.002 193.0 85: (ns/day) (hour/ns) -85: Performance: 681.406 0.035 +85: Performance: 678.741 0.035 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96288,13 +96290,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 17 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.7 +85: Time: 0.004 0.002 188.4 85: (ns/day) (hour/ns) -85: Performance: 739.035 0.032 +85: Performance: 703.545 0.034 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96345,9 +96347,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.5 +85: Time: 0.004 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 758.600 0.032 +85: Performance: 796.508 0.030 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96395,13 +96397,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 16 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.6 +85: Time: 0.004 0.002 192.7 85: (ns/day) (hour/ns) -85: Performance: 725.117 0.033 +85: Performance: 755.762 0.032 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96453,9 +96455,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.7 +85: Time: 0.004 0.002 192.3 85: (ns/day) (hour/ns) -85: Performance: 713.073 0.034 +85: Performance: 744.843 0.032 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 85: @@ -96507,18 +96509,18 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 193.2 +85: Time: 0.004 0.002 192.4 85: (ns/day) (hour/ns) -85: Performance: 733.622 0.033 +85: Performance: 763.442 0.031 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (39 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (919 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (41 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1112 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (932 ms total) +85: [==========] 25 tests from 1 test suite ran. (1125 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 0.95 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.15 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -96584,9 +96586,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1793.477 0.013 +86: Performance: 1726.140 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96642,9 +96644,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2225.648 0.011 +86: Performance: 2079.876 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96710,9 +96712,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2682.017 0.009 +86: Performance: 2468.187 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96779,9 +96781,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2442.741 0.010 +86: Performance: 2400.855 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -96848,9 +96850,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2549.915 0.009 +86: Performance: 2242.662 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -96917,12 +96919,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2530.018 0.009 +86: Performance: 2407.422 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (784 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (771 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -96979,9 +96981,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 98.9 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 434.855 0.055 +86: Performance: 445.903 0.054 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97037,9 +97039,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2060.399 0.012 +86: Performance: 1984.727 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97097,9 +97099,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2376.772 0.010 +86: Performance: 2321.249 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97158,9 +97160,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2387.827 0.010 +86: Performance: 2152.548 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97221,7 +97223,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2379.526 0.010 +86: Performance: 2244.296 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -97282,10 +97284,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2312.535 0.010 +86: Performance: 2283.393 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (744 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (767 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -97342,9 +97344,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1823.200 0.013 +86: Performance: 1777.949 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97400,9 +97402,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2059.710 0.012 +86: Performance: 2114.862 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97460,9 +97462,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.5 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2436.944 0.010 +86: Performance: 2382.287 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97521,9 +97523,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2297.872 0.010 +86: Performance: 2166.934 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97582,9 +97584,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2371.283 0.010 +86: Performance: 2261.598 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -97643,12 +97645,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2200.212 0.011 +86: Performance: 2235.339 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (744 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (760 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -97701,9 +97703,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1873.090 0.013 +86: Performance: 1829.698 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97755,9 +97757,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2129.483 0.011 +86: Performance: 2204.937 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97819,9 +97821,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2513.502 0.010 +86: Performance: 2443.710 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97884,9 +97886,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2443.710 0.010 +86: Performance: 2374.025 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -97949,9 +97951,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2258.282 0.011 +86: Performance: 2303.887 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -98014,12 +98016,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2361.285 0.010 +86: Performance: 2348.682 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (739 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (762 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -98072,9 +98074,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1882.822 0.013 +86: Performance: 1646.777 0.015 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98126,9 +98128,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2238.588 0.011 +86: Performance: 2104.747 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98182,9 +98184,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2565.845 0.009 +86: Performance: 2396.186 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98239,9 +98241,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.5 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2348.682 0.010 +86: Performance: 2291.035 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98296,9 +98298,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2376.772 0.010 +86: Performance: 2178.428 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -98353,12 +98355,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2491.142 0.010 +86: Performance: 2166.172 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (742 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (762 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -98411,9 +98413,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1849.473 0.013 +86: Performance: 1784.128 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98465,9 +98467,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2125.809 0.011 +86: Performance: 2064.542 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98521,9 +98523,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2588.485 0.009 +86: Performance: 2350.475 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98578,9 +98580,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2390.607 0.010 +86: Performance: 2243.479 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98635,9 +98637,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2347.787 0.010 +86: Performance: 2198.642 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -98692,12 +98694,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.7 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2466.210 0.010 +86: Performance: 2289.332 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (742 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (763 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -98750,9 +98752,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1799.764 0.013 +86: Performance: 1784.645 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98804,9 +98806,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 2096.153 0.011 +86: Performance: 1889.753 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98868,9 +98870,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2362.191 0.010 +86: Performance: 2307.338 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98933,9 +98935,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2366.728 0.010 +86: Performance: 2233.718 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -98998,9 +99000,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2332.675 0.010 +86: Performance: 2072.181 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -99063,12 +99065,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2397.118 0.010 +86: Performance: 2227.257 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (740 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (759 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -99121,9 +99123,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1754.155 0.014 +86: Performance: 1757.157 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99175,9 +99177,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 2051.480 0.012 +86: Performance: 2007.362 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99231,9 +99233,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2281.701 0.011 +86: Performance: 2266.591 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99290,7 +99292,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2322.124 0.010 +86: Performance: 2129.483 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99345,9 +99347,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2234.528 0.011 +86: Performance: 2178.428 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -99404,10 +99406,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2326.508 0.010 +86: Performance: 2145.054 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (744 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (755 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -99462,7 +99464,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1702.292 0.014 +86: Performance: 1697.601 0.014 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99514,9 +99516,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 2119.227 0.011 +86: Performance: 1823.200 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99570,9 +99572,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2228.869 0.011 +86: Performance: 2233.718 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99627,9 +99629,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2158.582 0.011 +86: Performance: 2136.869 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99684,9 +99686,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2285.935 0.010 +86: Performance: 2180.741 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -99741,12 +99743,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2264.092 0.011 +86: Performance: 2146.548 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (741 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (758 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -99803,9 +99805,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1501.119 0.016 +86: Performance: 1362.360 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99861,9 +99863,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.9 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1678.636 0.014 +86: Performance: 1578.425 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99929,9 +99931,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1830.786 0.013 +86: Performance: 1730.018 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100000,7 +100002,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1742.249 0.014 +86: Performance: 1656.519 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100069,7 +100071,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1801.870 0.013 +86: Performance: 1549.055 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -100136,12 +100138,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1724.208 0.014 +86: Performance: 1602.235 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (736 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (770 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -100198,9 +100200,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 97.8 86: (ns/day) (hour/ns) -86: Performance: 1421.785 0.017 +86: Performance: 1327.714 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100256,9 +100258,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1559.644 0.015 +86: Performance: 1505.154 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100318,7 +100320,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1669.085 0.014 +86: Performance: 1526.411 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100377,9 +100379,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1666.376 0.014 +86: Performance: 1569.978 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100438,9 +100440,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1565.987 0.015 +86: Performance: 1550.225 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -100499,12 +100501,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1602.235 0.015 +86: Performance: 1568.779 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (736 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (765 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -100559,7 +100561,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1426.394 0.017 +86: Performance: 1429.041 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100611,9 +100613,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1631.945 0.015 +86: Performance: 1495.653 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100675,9 +100677,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1837.886 0.013 +86: Performance: 1641.512 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100740,9 +100742,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1693.401 0.014 +86: Performance: 1591.062 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -100805,9 +100807,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1795.568 0.013 +86: Performance: 1592.296 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -100870,12 +100872,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1617.378 0.015 +86: Performance: 1552.569 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (743 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (774 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -100928,9 +100930,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1403.324 0.017 +86: Performance: 1340.134 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100984,7 +100986,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1506.626 0.016 +86: Performance: 1526.033 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101038,9 +101040,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.3 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1676.808 0.014 +86: Performance: 1647.218 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101095,9 +101097,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1657.856 0.014 +86: Performance: 1585.738 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101154,7 +101156,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1569.178 0.015 +86: Performance: 1567.182 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -101209,18 +101211,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1586.964 0.015 +86: Performance: 1578.425 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (747 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (9689 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (769 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (9942 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (9703 ms total) +86: [==========] 13 tests from 1 test suite ran. (9948 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 9.73 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 9.96 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -101291,12 +101293,12 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.7%. +87: Average load imbalance: 6.7%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.6%. +87: Part of the total run time spent waiting due to load imbalance: 3.2%. 87: 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 10 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -101304,9 +101306,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.4 +87: Time: 0.003 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1118.075 0.021 +87: Performance: 1051.475 0.023 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101367,12 +101369,12 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 10.9%. +87: Average load imbalance: 9.9%. 87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.7%. +87: Part of the total run time spent waiting due to load imbalance: 4.3%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -101380,9 +101382,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.6 +87: Time: 0.002 0.001 193.0 87: (ns/day) (hour/ns) -87: Performance: 1222.098 0.020 +87: Performance: 1276.939 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101453,27 +101455,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 15.7%. +87: Average load imbalance: 15.6%. 87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.2%. +87: Part of the total run time spent waiting due to load imbalance: 6.0%. 87: -87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 21 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.3 +87: Time: 0.002 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1363.416 0.018 +87: Performance: 1368.413 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101545,27 +101547,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 17.9%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.6%. +87: Average load imbalance: 16.8%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.1%. 87: -87: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1376.823 0.017 +87: Performance: 1394.273 0.017 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101637,27 +101639,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 17.6%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.5%. +87: Average load imbalance: 16.9%. +87: The balanceable part of the MD step is 35%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.9%. 87: -87: NOTE: 6.5 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.002 0.001 192.6 87: (ns/day) (hour/ns) -87: Performance: 1381.454 0.017 +87: Performance: 1324.859 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: @@ -101729,11 +101731,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 16.2%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.0%. +87: Average load imbalance: 14.6%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.3%. 87: -87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -101747,12 +101749,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1385.026 0.017 +87: Performance: 1379.752 0.017 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (855 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (853 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -101814,22 +101816,22 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 8.3%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.0%. +87: Average load imbalance: 7.4%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.6%. 87: 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, +87: NOTE: 10 % of the run time was spent in domain decomposition, 87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 21 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 191.8 +87: Time: 0.003 0.001 193.9 87: (ns/day) (hour/ns) -87: Performance: 1093.564 0.022 +87: Performance: 1057.613 0.023 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101890,22 +101892,22 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 10.1%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Average load imbalance: 10.3%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 4.6%. 87: 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.3 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1243.936 0.019 +87: Performance: 1214.508 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101967,28 +101969,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: -87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 7 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.003 0.002 189.0 87: (ns/day) (hour/ns) -87: Performance: 1235.702 0.019 +87: Performance: 855.935 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102052,22 +102049,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 8.1%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.4%. +87: Average load imbalance: 13.7%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.8%. 87: +87: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 7 % of the run time was spent in pair search, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.8 +87: Time: 0.002 0.001 193.0 87: (ns/day) (hour/ns) -87: Performance: 1196.000 0.020 +87: Performance: 1271.143 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102130,28 +102132,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 13.0%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 4.1%. 87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.5%. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: -87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1242.807 0.019 +87: Performance: 1768.761 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 87: @@ -102214,31 +102211,26 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 13.0%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.5%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 3.6%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: -87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1237.315 0.019 +87: Performance: 1734.157 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (796 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (850 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -102300,9 +102292,9 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.8%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.7%. +87: Average load imbalance: 8.0%. +87: The balanceable part of the MD step is 48%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.9%. 87: 87: 87: NOTE: 11 % of the run time was spent in domain decomposition, @@ -102313,9 +102305,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.7 +87: Time: 0.003 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1066.954 0.022 +87: Performance: 1097.069 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102377,11 +102369,11 @@ 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. 87: Average load imbalance: 11.4%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.9%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -102391,7 +102383,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1160.952 0.021 +87: Performance: 1182.342 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102454,27 +102446,22 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.7%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.5%. +87: Average load imbalance: 6.0%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. 87: -87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 14 % of the run time was spent in domain decomposition, +87: NOTE: 12 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 25 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.1 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1260.866 0.019 +87: Performance: 1722.761 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102538,17 +102525,17 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.4%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.3%. +87: Average load imbalance: 13.0%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: -87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -102556,9 +102543,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.9 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1241.179 0.019 +87: Performance: 1229.782 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102622,11 +102609,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.4%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.2%. +87: Average load imbalance: 11.6%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.1%. 87: -87: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -102636,13 +102623,13 @@ 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.9 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1188.960 0.020 +87: Performance: 1201.598 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: @@ -102706,27 +102693,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.4%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.0%. +87: Average load imbalance: 13.5%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.7%. 87: -87: NOTE: 5.0 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.7 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 7 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.9 +87: Time: 0.002 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1160.515 0.021 +87: Performance: 1151.190 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (798 ms) @@ -102784,13 +102771,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.002 0.001 193.5 87: (ns/day) (hour/ns) -87: Performance: 1173.782 0.020 +87: Performance: 1223.918 0.020 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102848,9 +102835,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1285.734 0.019 +87: Performance: 1314.260 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102918,9 +102905,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1393.957 0.017 +87: Performance: 1316.226 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102985,13 +102972,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.001 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1346.872 0.018 +87: Performance: 1924.584 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103056,13 +103040,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1379.289 0.017 +87: Performance: 1692.006 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: @@ -103127,16 +103108,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1444.453 0.017 +87: Performance: 1765.213 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (797 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (808 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -103191,13 +103169,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.1 +87: Time: 0.005 0.003 196.4 87: (ns/day) (hour/ns) -87: Performance: 1109.817 0.022 +87: Performance: 570.056 0.042 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103255,9 +103233,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.1 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1252.917 0.019 +87: Performance: 1262.417 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103313,13 +103291,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1379.443 0.017 +87: Performance: 1363.717 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103376,10 +103354,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 8 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.9 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1889.753 0.013 +87: Performance: 1287.077 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103440,9 +103421,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.3 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1306.456 0.018 +87: Performance: 1346.872 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: @@ -103503,12 +103484,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1381.299 0.017 +87: Performance: 1260.608 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (799 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (803 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -103567,9 +103548,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.7 +87: Time: 0.003 0.001 193.7 87: (ns/day) (hour/ns) -87: Performance: 1147.331 0.021 +87: Performance: 1133.921 0.021 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -103627,9 +103608,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1326.856 0.018 +87: Performance: 1278.529 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -103689,9 +103670,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1420.310 0.017 +87: Performance: 1420.146 0.017 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -103754,7 +103735,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1336.789 0.018 +87: Performance: 1330.294 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103811,13 +103792,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 11 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.1 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1237.937 0.019 +87: Performance: 1341.739 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: @@ -103878,12 +103859,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 192.4 87: (ns/day) (hour/ns) -87: Performance: 1320.599 0.018 +87: Performance: 1339.696 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (786 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (791 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -103942,9 +103923,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.7 +87: Time: 0.003 0.001 195.2 87: (ns/day) (hour/ns) -87: Performance: 1077.969 0.022 +87: Performance: 1013.339 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104002,9 +103983,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.3 +87: Time: 0.002 0.001 194.2 87: (ns/day) (hour/ns) -87: Performance: 1180.530 0.020 +87: Performance: 1209.501 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104069,9 +104050,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.7 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1267.612 0.019 +87: Performance: 1299.978 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104137,9 +104118,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.6 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1331.301 0.018 +87: Performance: 1294.514 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104207,7 +104188,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1322.158 0.018 +87: Performance: 1293.020 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: @@ -104273,12 +104254,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.002 0.001 193.9 87: (ns/day) (hour/ns) -87: Performance: 1325.144 0.018 +87: Performance: 1216.427 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (788 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (800 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -104337,9 +104318,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.2 +87: Time: 0.003 0.001 194.6 87: (ns/day) (hour/ns) -87: Performance: 1091.240 0.022 +87: Performance: 1076.839 0.022 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104393,13 +104374,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.6 +87: Time: 0.002 0.001 194.3 87: (ns/day) (hour/ns) -87: Performance: 1175.125 0.020 +87: Performance: 1170.770 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104459,9 +104440,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.7 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1236.819 0.019 +87: Performance: 1225.867 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104522,9 +104503,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.6 +87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1233.846 0.019 +87: Performance: 1184.388 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104581,13 +104562,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.1 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1232.242 0.019 +87: Performance: 1174.341 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: @@ -104648,12 +104629,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.3 +87: Time: 0.002 0.001 193.7 87: (ns/day) (hour/ns) -87: Performance: 1215.707 0.020 +87: Performance: 1213.671 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (792 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (798 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -104712,9 +104693,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.2 +87: Time: 0.003 0.001 194.8 87: (ns/day) (hour/ns) -87: Performance: 1068.435 0.022 +87: Performance: 991.645 0.024 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -104768,13 +104749,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.9 +87: Time: 0.003 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1160.952 0.021 +87: Performance: 1037.137 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -104830,13 +104811,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.6 +87: Time: 0.002 0.001 187.6 87: (ns/day) (hour/ns) -87: Performance: 1254.193 0.019 +87: Performance: 1134.861 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -104897,9 +104878,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.002 0.001 192.0 87: (ns/day) (hour/ns) -87: Performance: 1214.269 0.020 +87: Performance: 1154.859 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -104960,9 +104941,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.6 +87: Time: 0.002 0.001 186.9 87: (ns/day) (hour/ns) -87: Performance: 1220.887 0.020 +87: Performance: 1142.437 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: @@ -105023,12 +105004,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.4 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1190.683 0.020 +87: Performance: 1174.789 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (792 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (804 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -105090,18 +105071,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.9%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.7%. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. 87: 87: -87: NOTE: 5 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 196.2 +87: Time: 0.004 0.002 191.9 87: (ns/day) (hour/ns) -87: Performance: 408.514 0.059 +87: Performance: 734.409 0.033 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105162,18 +105143,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 8.4%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.3%. +87: Average load imbalance: 7.5%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.0%. 87: 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.0 +87: Time: 0.004 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 833.808 0.029 +87: Performance: 801.691 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105244,27 +105225,23 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.6%. +87: Average load imbalance: 13.2%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.8%. +87: Part of the total run time spent waiting due to load imbalance: 6.2%. 87: -87: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.3 +87: Time: 0.003 0.002 190.3 87: (ns/day) (hour/ns) -87: Performance: 887.694 0.027 +87: Performance: 902.387 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105336,20 +105313,20 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.1%. +87: Average load imbalance: 13.8%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.2%. +87: Part of the total run time spent waiting due to load imbalance: 6.1%. 87: -87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.0 +87: Time: 0.003 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 915.801 0.026 +87: Performance: 877.390 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105421,20 +105398,24 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.5%. +87: Average load imbalance: 14.0%. 87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.6%. +87: Part of the total run time spent waiting due to load imbalance: 6.1%. 87: -87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.9 +87: Time: 0.003 0.002 191.6 87: (ns/day) (hour/ns) -87: Performance: 878.015 0.027 +87: Performance: 880.525 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 87: @@ -105506,8 +105487,8 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.1%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Average load imbalance: 14.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 6.3%. 87: 87: NOTE: 6.3 % of the available CPU time was lost due to load imbalance @@ -105517,12 +105498,12 @@ 87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.1 +87: Time: 0.003 0.002 191.1 87: (ns/day) (hour/ns) -87: Performance: 927.311 0.026 +87: Performance: 926.266 0.026 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (807 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (804 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -105584,7 +105565,7 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.6%. +87: Average load imbalance: 6.7%. 87: The balanceable part of the MD step is 52%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 3.5%. 87: @@ -105593,9 +105574,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 193.6 +87: Time: 0.004 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 715.558 0.034 +87: Performance: 743.405 0.032 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -105655,19 +105636,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 8.3%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.1%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 61%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.6%. 87: 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 192.8 +87: Time: 0.006 0.003 190.2 87: (ns/day) (hour/ns) -87: Performance: 805.780 0.030 +87: Performance: 499.420 0.048 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -105731,7 +105712,7 @@ 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. 87: Average load imbalance: 9.8%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: 87: @@ -105739,9 +105720,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.6 +87: Time: 0.003 0.002 192.3 87: (ns/day) (hour/ns) -87: Performance: 851.028 0.028 +87: Performance: 892.258 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -105805,18 +105786,23 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 9.7%. +87: Average load imbalance: 10.2%. 87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.8%. +87: Part of the total run time spent waiting due to load imbalance: 5.1%. 87: +87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 193.0 +87: Time: 0.003 0.002 192.0 87: (ns/day) (hour/ns) -87: Performance: 792.869 0.030 +87: Performance: 846.177 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105880,18 +105866,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 9.5%. +87: Average load imbalance: 9.2%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.8%. +87: Part of the total run time spent waiting due to load imbalance: 4.7%. 87: 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 192.5 +87: Time: 0.003 0.002 192.6 87: (ns/day) (hour/ns) -87: Performance: 796.869 0.030 +87: Performance: 810.444 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: @@ -105955,21 +105941,21 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 10.0%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.9%. +87: Average load imbalance: 5.6%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.9%. 87: 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.6 +87: Time: 0.003 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 835.278 0.029 +87: Performance: 1077.498 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (800 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (860 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -106028,9 +106014,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 192.2 +87: Time: 0.004 0.002 192.4 87: (ns/day) (hour/ns) -87: Performance: 738.503 0.032 +87: Performance: 748.099 0.032 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106084,13 +106070,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.8 +87: Time: 0.003 0.002 191.3 87: (ns/day) (hour/ns) -87: Performance: 821.139 0.029 +87: Performance: 849.854 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106154,13 +106140,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.4 +87: Time: 0.002 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 892.193 0.027 +87: Performance: 1193.682 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106225,13 +106208,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.5 +87: Time: 0.002 0.001 187.9 87: (ns/day) (hour/ns) -87: Performance: 880.022 0.027 +87: Performance: 1298.881 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106296,10 +106276,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 189.4 +87: Time: 0.003 0.002 190.8 87: (ns/day) (hour/ns) -87: Performance: 1044.257 0.023 +87: Performance: 869.772 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: @@ -106364,13 +106347,16 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 6 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 188.1 +87: Time: 0.003 0.002 191.7 87: (ns/day) (hour/ns) -87: Performance: 1207.368 0.020 +87: Performance: 841.899 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (798 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (801 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -106429,9 +106415,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 192.5 +87: Time: 0.004 0.002 191.0 87: (ns/day) (hour/ns) -87: Performance: 713.114 0.034 +87: Performance: 751.017 0.032 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -106485,13 +106471,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 191.7 +87: Time: 0.003 0.002 190.7 87: (ns/day) (hour/ns) -87: Performance: 793.124 0.030 +87: Performance: 817.543 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -106547,13 +106533,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.2 +87: Time: 0.003 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 851.734 0.028 +87: Performance: 1001.478 0.024 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -106610,13 +106596,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.0 +87: Time: 0.003 0.002 189.2 87: (ns/day) (hour/ns) -87: Performance: 807.417 0.030 +87: Performance: 856.352 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106673,13 +106659,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.9 +87: Time: 0.004 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 823.829 0.029 +87: Performance: 757.854 0.032 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: @@ -106736,22 +106722,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.2 +87: Time: 0.003 0.002 191.5 87: (ns/day) (hour/ns) -87: Performance: 844.090 0.028 +87: Performance: 812.850 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (806 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10419 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (851 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10626 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (10433 ms total) +87: [==========] 13 tests from 1 test suite ran. (10639 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 10.45 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 10.66 sec test 88 Start 88: MdrunFEPTests @@ -106818,9 +106804,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.013 0.007 198.3 +88: Time: 0.011 0.006 198.4 88: (ns/day) (hour/ns) -88: Performance: 219.872 0.109 +88: Performance: 254.623 0.094 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -106840,10 +106826,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.004 194.2 +88: Time: 0.005 0.003 193.2 88: (ns/day) (hour/ns) -88: Performance: 215.764 0.111 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (59 ms) +88: Performance: 276.000 0.087 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (51 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -106901,11 +106887,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.002 195.1 +88: Time: 0.003 0.001 195.7 88: (ns/day) (hour/ns) -88: Performance: 112.735 0.213 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (19 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (79 ms total) +88: Performance: 126.290 0.190 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (18 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (69 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -106952,7 +106938,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -404761122 +88: Setting the LD random seed to 402636797 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -106993,12 +106979,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.093 0.046 199.8 +88: Time: 0.092 0.046 199.8 88: (ns/day) (hour/ns) -88: Performance: 39.028 0.615 +88: Performance: 39.428 0.609 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9763 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9746 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -107043,7 +107029,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2104229309 +88: Setting the LD random seed to -268445005 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107084,11 +107070,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.090 0.045 199.8 +88: Time: 0.089 0.045 199.8 88: (ns/day) (hour/ns) -88: Performance: 40.188 0.597 +88: Performance: 40.668 0.590 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (119 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (118 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -107141,7 +107127,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1084227789 +88: Setting the LD random seed to 2061217471 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107182,11 +107168,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.067 0.033 199.7 +88: Time: 0.052 0.026 199.6 88: (ns/day) (hour/ns) -88: Performance: 54.417 0.441 +88: Performance: 69.172 0.347 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (99 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -107225,7 +107211,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -135791417 +88: Setting the LD random seed to 2147477943 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -107311,11 +107297,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.080 0.040 199.8 +88: Time: 0.079 0.040 199.8 88: (ns/day) (hour/ns) -88: Performance: 45.204 0.531 +88: Performance: 45.648 0.526 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12206 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12247 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -107354,7 +107340,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -1426063427 +88: Setting the LD random seed to -1336321 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -107444,11 +107430,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.078 0.039 199.7 +88: Time: 0.084 0.042 199.5 88: (ns/day) (hour/ns) -88: Performance: 46.503 0.516 +88: Performance: 43.052 0.557 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (52 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (58 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -107498,7 +107484,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 1602190835 +88: Setting the LD random seed to -539148323 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -107539,11 +107525,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.280 0.140 199.9 +88: Time: 0.281 0.140 199.9 88: (ns/day) (hour/ns) -88: Performance: 62.212 0.386 +88: Performance: 62.117 0.386 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (215 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (266 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -107643,7 +107629,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -34610307 +88: Setting the LD random seed to 2013248486 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107682,11 +107668,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.127 0.063 199.8 +88: Time: 0.120 0.060 199.8 88: (ns/day) (hour/ns) -88: Performance: 28.632 0.838 +88: Performance: 30.114 0.797 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (137 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (134 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -107792,7 +107778,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -961553185 +88: Setting the LD random seed to -457789637 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107831,11 +107817,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.126 0.063 199.8 +88: Time: 0.127 0.063 199.8 88: (ns/day) (hour/ns) -88: Performance: 28.712 0.836 +88: Performance: 28.575 0.840 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (137 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (138 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -107875,7 +107861,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 2104885234 +88: Setting the LD random seed to -197781 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -107914,9 +107900,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.037 0.019 199.4 +88: Time: 0.037 0.019 199.5 88: (ns/day) (hour/ns) -88: Performance: 96.736 0.248 +88: Performance: 97.871 0.245 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (89 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s @@ -107958,9 +107944,9 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.036 0.018 199.4 88: (ns/day) (hour/ns) -88: Performance: 99.410 0.241 +88: Performance: 101.048 0.238 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1229823397 +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 376421278 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108043,7 +108029,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -671351171 +88: Setting the LD random seed to 402517940 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108082,11 +108068,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.091 0.045 199.8 +88: Time: 0.086 0.043 199.8 88: (ns/day) (hour/ns) -88: Performance: 39.989 0.600 +88: Performance: 42.035 0.571 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (118 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (116 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -108134,7 +108120,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1606311390 +88: Setting the LD random seed to -662720882 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -108173,17 +108159,17 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.041 0.021 199.5 +88: Time: 0.042 0.021 199.5 88: (ns/day) (hour/ns) -88: Performance: 87.683 0.274 +88: Performance: 86.534 0.277 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (91 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23128 ms total) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (92 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23198 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (23229 ms total) +88: [==========] 14 tests from 2 test suites ran. (23289 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 23.25 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 23.31 sec test 89 Start 89: MdrunPullTests @@ -108241,15 +108227,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 18 % of the run time was spent in pair search, +89: NOTE: 15 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.036 0.018 199.5 +89: Time: 0.044 0.022 199.2 89: (ns/day) (hour/ns) -89: Performance: 99.325 0.242 +89: Performance: 82.562 0.291 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (158 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (153 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108298,15 +108284,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 14 % of the run time was spent in pair search, +89: NOTE: 18 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.017 0.008 198.9 +89: Time: 0.036 0.018 199.5 89: (ns/day) (hour/ns) -89: Performance: 216.696 0.111 +89: Performance: 100.174 0.240 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (146 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (187 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108358,15 +108344,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 14 % of the run time was spent in pair search, +89: NOTE: 18 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.019 0.010 198.8 +89: Time: 0.036 0.018 199.5 89: (ns/day) (hour/ns) -89: Performance: 189.279 0.127 +89: Performance: 101.658 0.236 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (148 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (150 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -108417,21 +108403,21 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 16 % of the run time was spent in pair search, +89: NOTE: 17 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.029 0.015 199.2 +89: Time: 0.036 0.018 199.4 89: (ns/day) (hour/ns) -89: Performance: 122.863 0.195 +89: Performance: 101.551 0.236 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (153 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (607 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (148 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (640 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (613 ms total) +89: [==========] 4 tests from 1 test suite ran. (646 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 0.63 sec +89/92 Test #89: MdrunPullTests ............................ Passed 0.66 sec test 90 Start 90: MdrunRotationTests @@ -108474,7 +108460,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -524345 +90: Setting the LD random seed to 1845475199 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108493,9 +108479,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.006 0.003 195.9 +90: Time: 0.005 0.003 195.4 90: (ns/day) (hour/ns) -90: Performance: 1388.050 0.017 +90: Performance: 1638.196 0.015 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108532,7 +108518,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -824799513 +90: Setting the LD random seed to -10249 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108551,13 +108537,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.002 193.9 +90: Time: 0.002 0.001 192.4 90: (ns/day) (hour/ns) -90: Performance: 2702.448 0.009 +90: Performance: 3575.065 0.007 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (11 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (10 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108590,7 +108576,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -281608225 +90: Setting the LD random seed to -75628545 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108609,9 +108595,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.0 +90: Time: 0.003 0.002 194.4 90: (ns/day) (hour/ns) -90: Performance: 3863.885 0.006 +90: Performance: 2779.786 0.009 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108648,7 +108634,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -269485103 +90: Setting the LD random seed to -101713285 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108667,13 +108653,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.2 +90: Time: 0.002 0.001 193.2 90: (ns/day) (hour/ns) -90: Performance: 4176.456 0.006 +90: Performance: 3800.760 0.006 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (8 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -108706,7 +108692,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -81435128 +90: Setting the LD random seed to -71303643 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108724,13 +108710,10 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 11 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) 90: Time: 0.002 0.001 192.7 90: (ns/day) (hour/ns) -90: Performance: 4363.086 0.006 +90: Performance: 3979.761 0.006 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108767,7 +108750,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1205075935 +90: Setting the LD random seed to -2885315 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108788,7 +108771,7 @@ 90: Core t (s) Wall t (s) (%) 90: Time: 0.002 0.001 192.4 90: (ns/day) (hour/ns) -90: Performance: 4495.269 0.005 +90: Performance: 4593.898 0.005 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108825,7 +108808,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -620761089 +90: Setting the LD random seed to -697435141 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108844,9 +108827,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.1 +90: Time: 0.002 0.001 192.9 90: (ns/day) (hour/ns) -90: Performance: 4400.787 0.005 +90: Performance: 5035.855 0.005 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108883,7 +108866,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -286440193 +90: Setting the LD random seed to -469831201 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108902,9 +108885,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 192.8 +90: Time: 0.003 0.001 195.1 90: (ns/day) (hour/ns) -90: Performance: 4935.613 0.005 +90: Performance: 3340.572 0.007 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108941,7 +108924,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -822092865 +90: Setting the LD random seed to -111166597 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -108960,9 +108943,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.2 +90: Time: 0.005 0.002 197.2 90: (ns/day) (hour/ns) -90: Performance: 2483.090 0.010 +90: Performance: 1912.143 0.013 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -108999,7 +108982,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -138413444 +90: Setting the LD random seed to 1371930623 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109018,13 +109001,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.6 +90: Time: 0.003 0.002 196.3 90: (ns/day) (hour/ns) -90: Performance: 2147.728 0.011 +90: Performance: 2660.854 0.009 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -109057,7 +109040,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -142606385 +90: Setting the LD random seed to 938933055 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109076,9 +109059,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.6 +90: Time: 0.003 0.002 196.4 90: (ns/day) (hour/ns) -90: Performance: 2289.136 0.010 +90: Performance: 2701.673 0.009 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 @@ -109115,7 +109098,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -134316229 +90: Setting the LD random seed to -135086149 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -109134,19 +109117,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.002 196.1 +90: Time: 0.004 0.002 197.2 90: (ns/day) (hour/ns) -90: Performance: 2693.563 0.009 +90: Performance: 2092.402 0.011 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (100 ms total) +90: [----------] 12 tests from RotationWorks/RotationTest (99 ms total) 90: 90: [----------] Global test environment tear-down 90: [==========] 12 tests from 1 test suite ran. (113 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.14 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.13 sec test 91 Start 91: MdrunSimulatorComparison @@ -109159,7 +109142,7 @@ 91: 91: YOU HAVE 82 DISABLED TESTS 91: -91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.03 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 0.01 sec test 92 Start 92: MdrunVirtualSiteTests @@ -109229,24 +109212,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 2.0%. -92: The balanceable part of the MD step is 44%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.9%. +92: Average load imbalance: 4.3%. +92: The balanceable part of the MD step is 45%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.9%. 92: 92: -92: NOTE: 36 % of the run time was spent communicating energies, +92: NOTE: 37 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) 92: Time: 0.005 0.003 194.4 92: (ns/day) (hour/ns) -92: Performance: 280.655 0.086 +92: Performance: 277.846 0.086 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: trr version: GMX_trn_file (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -109301,23 +109284,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 0.5%. -92: The balanceable part of the MD step is 42%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.2%. +92: Average load imbalance: 4.1%. +92: The balanceable part of the MD step is 41%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.6%. 92: 92: -92: NOTE: 27 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 187.1 +92: Time: 0.004 0.002 189.0 92: (ns/day) (hour/ns) -92: Performance: 481.721 0.050 +92: Performance: 416.990 0.058 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -109373,23 +109356,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.2%. -92: The balanceable part of the MD step is 39%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.5%. +92: Average load imbalance: 2.0%. +92: The balanceable part of the MD step is 41%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.8%. 92: 92: 92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.001 189.4 +92: Time: 0.004 0.002 177.6 92: (ns/day) (hour/ns) -92: Performance: 523.556 0.046 +92: Performance: 389.223 0.062 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (10 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -109451,18 +109434,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 25 % of the run time was spent communicating energies, +92: NOTE: 32 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.4 +92: Time: 0.003 0.002 192.2 92: (ns/day) (hour/ns) -92: Performance: 640.639 0.037 +92: Performance: 489.089 0.049 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (19 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -109528,14 +109511,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.7 +92: Time: 0.002 0.001 189.0 92: (ns/day) (hour/ns) -92: Performance: 736.894 0.033 +92: Performance: 724.695 0.033 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -109597,13 +109580,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 24 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.1 +92: Time: 0.002 0.001 189.8 92: (ns/day) (hour/ns) -92: Performance: 788.943 0.030 +92: Performance: 775.807 0.031 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: @@ -109681,7 +109664,7 @@ 92: Core t (s) Wall t (s) (%) 92: Time: 0.002 0.001 190.6 92: (ns/day) (hour/ns) -92: Performance: 846.701 0.028 +92: Performance: 813.441 0.030 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: @@ -109753,13 +109736,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 19 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.4 +92: Time: 0.002 0.001 190.3 92: (ns/day) (hour/ns) -92: Performance: 735.150 0.033 +92: Performance: 789.803 0.030 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: @@ -109831,18 +109814,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 22 % of the run time was spent communicating energies, +92: NOTE: 23 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.8 +92: Time: 0.002 0.001 187.5 92: (ns/day) (hour/ns) -92: Performance: 813.948 0.029 +92: Performance: 774.701 0.031 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -109898,33 +109881,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 13.0%. -92: The balanceable part of the MD step is 42%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 5.4%. -92: -92: NOTE: 5.4 % of the available CPU time was lost due to load imbalance -92: in the domain decomposition. -92: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -92: You can also consider manually changing the decomposition (option -dd); -92: e.g. by using fewer domains along the box dimension in which there is -92: considerable inhomogeneity in the simulated system. +92: Average load imbalance: 3.2%. +92: The balanceable part of the MD step is 43%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.4%. 92: -92: NOTE: 12 % of the run time was spent in domain decomposition, -92: 4 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) 92: -92: NOTE: 21 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.3 +92: Time: 0.003 0.002 190.1 92: (ns/day) (hour/ns) -92: Performance: 751.755 0.032 +92: Performance: 422.473 0.057 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (5 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (8 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -109979,27 +109952,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 9.8%. -92: The balanceable part of the MD step is 48%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 4.7%. -92: +92: Average load imbalance: 3.3%. +92: The balanceable part of the MD step is 44%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 1.5%. 92: -92: NOTE: 11 % of the run time was spent in domain decomposition, -92: 4 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) 92: -92: NOTE: 22 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.0 +92: Time: 0.003 0.002 189.2 92: (ns/day) (hour/ns) -92: Performance: 718.707 0.033 +92: Performance: 433.421 0.055 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -110063,18 +110032,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.2 +92: Time: 0.003 0.002 182.5 92: (ns/day) (hour/ns) -92: Performance: 797.041 0.030 +92: Performance: 447.270 0.054 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -110140,14 +110109,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.5 +92: Time: 0.003 0.002 190.2 92: (ns/day) (hour/ns) -92: Performance: 758.751 0.032 +92: Performance: 493.642 0.049 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -110211,18 +110180,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.2 +92: Time: 0.002 0.001 185.2 92: (ns/day) (hour/ns) -92: Performance: 707.405 0.034 +92: Performance: 580.027 0.041 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (18 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -110284,18 +110253,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.9 +92: Time: 0.003 0.001 193.1 92: (ns/day) (hour/ns) -92: Performance: 717.442 0.033 +92: Performance: 522.215 0.046 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -110359,18 +110328,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 24 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.7 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 844.946 0.028 +92: Performance: 829.685 0.029 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -110432,18 +110401,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 22 % of the run time was spent communicating energies, +92: NOTE: 18 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.6 +92: Time: 0.002 0.001 193.4 92: (ns/day) (hour/ns) -92: Performance: 808.601 0.030 +92: Performance: 629.085 0.038 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -110505,18 +110474,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.6 +92: Time: 0.002 0.001 192.9 92: (ns/day) (hour/ns) -92: Performance: 845.603 0.028 +92: Performance: 734.322 0.033 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -110588,22 +110557,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 17 % of the run time was spent in domain decomposition, -92: 3 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: -92: NOTE: 20 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.7 +92: Time: 0.001 0.001 191.0 92: (ns/day) (hour/ns) -92: Performance: 738.479 0.032 +92: Performance: 994.509 0.024 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (22 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -110667,14 +110632,14 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.5 +92: Time: 0.002 0.001 191.8 92: (ns/day) (hour/ns) -92: Performance: 857.723 0.028 +92: Performance: 826.112 0.029 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (22 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -110734,18 +110699,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 20 % of the run time was spent communicating energies, +92: NOTE: 24 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.0 +92: Time: 0.002 0.001 191.5 92: (ns/day) (hour/ns) -92: Performance: 739.735 0.032 +92: Performance: 866.381 0.028 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (21 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -110758,25 +110723,25 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (314 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (346 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (326 ms total) +92: [==========] 37 tests from 2 test suites ran. (359 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.35 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.38 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 777.14 sec*proc (90 tests) -IntegrationTest = 728.79 sec*proc (29 tests) -MpiTest = 591.65 sec*proc (21 tests) -QuickGpuTest = 72.13 sec*proc (23 tests) -SlowGpuTest = 690.14 sec*proc (14 tests) -SlowTest = 44.56 sec*proc (14 tests) -UnitTest = 3.79 sec*proc (47 tests) +GTest = 780.97 sec*proc (90 tests) +IntegrationTest = 729.91 sec*proc (29 tests) +MpiTest = 592.98 sec*proc (21 tests) +QuickGpuTest = 72.08 sec*proc (23 tests) +SlowGpuTest = 692.13 sec*proc (14 tests) +SlowTest = 46.56 sec*proc (14 tests) +UnitTest = 4.50 sec*proc (47 tests) -Total Test time (real) = 295.26 sec +Total Test time (real) = 298.41 sec /usr/bin/make -j12 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2025.2 -B/build/reproducible-path/gromacs-2025.2/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 @@ -110790,110 +110755,110 @@ /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Nothing to be done for 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 0%] Built target internal_rpc_xdr /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 0%] Built target lmfit_objlib -[ 0%] Built target scanner +[ 0%] Built target mdrun_objlib +[ 1%] Built target tng_io_obj make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 1%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 2%] Built target thread_mpi +[ 2%] Built target release-version-info +[ 5%] Built target thread_mpi +[ 5%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 3%] Built target linearalgebra -[ 3%] Built target release-version-info -[ 5%] Built target tng_io_obj -[ 5%] Built target options +[ 5%] Built target energyanalysis +[ 5%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 5%] Built target energyanalysis +[ 5%] Built target options [ 7%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build @@ -110912,9 +110877,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 9%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 9%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -110949,21 +110914,21 @@ /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 63%] Built target methane-water-integration +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 63%] Built target argon-forces-integration +[ 63%] Built target methane-water-integration cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -111025,78 +110990,78 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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+/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/alignedallocator.cpp /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp @@ -111105,13 +111070,15 @@ cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calcvir.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-mpi-test.dir/link.d "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp [ 64%] Built target utility-mpi-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -111120,9 +111087,8 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calcvir.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target testutils-mpi-test @@ -111133,32 +111099,29 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_applied_forces-test.dir/link.d "CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target plumed_applied_forces-test /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" 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-isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o -MF CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o.d -o 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target nonbonded-fep-test @@ -111184,14 +111157,12 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectorycomparison.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -DGMX_CP2K=0 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpottopologypreprocessor.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 64%] Built target applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" @@ -111199,18 +111170,13 @@ /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/pairlist.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biassharing.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target nbnxm-gpu-test +[ 64%] Built target density_fitting_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" @@ -111218,31 +111184,29 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestrunners.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/xvgtest_tests.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target density_fitting_applied_forces-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 64%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/pairs.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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nbnxm-gpu-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" @@ -111250,13 +111214,9 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/haloexchange_mpi.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target mdrun_test_infrastructure +[ 64%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" @@ -111264,9 +111224,20 @@ /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target colvars_applied_forces-test +[ 64%] Built target nnpot_applied_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 64%] Built target mdrun_test_infrastructure /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -MF CMakeFiles/mdlib-test.dir/energyoutput.cpp.o.d -o CMakeFiles/mdlib-test.dir/energyoutput.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target qmmm_applied_forces-test +[ 64%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" @@ -111287,9 +111263,9 @@ /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target nnpot_applied_forces-test +[ 64%] Built target testutils-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -111297,16 +111273,18 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c 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CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesolvetest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/pinnedmemorychecker.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 64%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/devicetransfers.cpp +[ 66%] Built target domdec-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" @@ -111314,20 +111292,14 @@ /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/arrayrefwithpadding.cpp -cd 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_buffer.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/gpueventsynchronizer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target domdec-test +[ 66%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" @@ -111335,10 +111307,16 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-mpi-test.dir/link.d "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/expanded.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fft-test.dir/link.d "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 66%] Built target domdec-mpi-test +[ 66%] Built target fft-test /usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" @@ -111347,23 +111325,21 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/bitmask32.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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mdrunutility-test-shared /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -111371,14 +111347,15 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmetestcommon.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/complex.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" 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/build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" @@ -111386,28 +111363,22 @@ /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/testsystem.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 66%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 67%] Built target nbnxm-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -111415,11 +111386,15 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/mdspan.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevin.cpp.o -MF CMakeFiles/mdlib-test.dir/langevin.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevin.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/ewald-test.dir/link.d "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target nbnxm-test +[ 68%] Built target ewald-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" @@ -111427,27 +111402,22 @@ /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/com.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/cstringutil.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 67%] Built target hardware-test +[ 70%] Built target awh-test /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfit.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" 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/build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" @@ -111455,15 +111425,19 @@ /usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/fixedcapacityvector.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target awh-test +[ 70%] Built target restraintpotential-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" @@ -111471,12 +111445,9 @@ /usr/bin/make -f 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 68%] Built target mdspan-test +[ 70%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" @@ -111484,11 +111455,11 @@ /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/tests/usergpuids.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target gpu_utils-test +[ 70%] Built target mdspan-test /usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" @@ -111496,28 +111467,35 @@ /usr/bin/make -f 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../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -MF CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/typecasts.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestrunners.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gpu_utils-test.dir/link.d "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target restraintpotential-test +[ 71%] Built target gpu_utils-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/checkpointdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrog.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrog.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target timing-test +[ 71%] Built target timing-test /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" @@ -111525,18 +111503,12 @@ /usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/filenameoption.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-Wl,--dependency-file=CMakeFiles/taskassignment-test.dir/link.d "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target taskassignment-test +[ 71%] Built target taskassignment-test /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" @@ -111544,27 +111516,22 @@ /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target pbcutil-test +[ 71%] Built target pbcutil-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests/forcebuffers.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 70%] Built target table-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 71%] Built target pull-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" @@ -111586,21 +111552,14 @@ /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/threefry.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 71%] Built target ewald-test +[ 71%] Built target table-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" @@ -111608,12 +111567,45 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/convparm.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/listoflists.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -111621,20 +111613,11 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/symtab.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfittingforce.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 72%] Built target mdtypes-test @@ -111645,12 +111628,14 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textreader.cpp.o -MF CMakeFiles/utility-test.dir/textreader.cpp.o.d -o CMakeFiles/utility-test.dir/textreader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/textreader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target topology-test +[ 72%] Built target random-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/shake.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target gmxana-test +[ 72%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -111670,22 +111668,19 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/autocorr.cpp -cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/datatest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/densityfittingforce.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/options-test.dir/link.d "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target pdb2gmx1-test +[ 74%] Built target options-test /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" @@ -111693,10 +111688,25 @@ /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/builder.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -MF CMakeFiles/correlations-test.dir/correlationdataset.cpp.o.d -o CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/multidimarray.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 74%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadaptercontainer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/expfit.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF 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/build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" @@ -111704,41 +111714,23 @@ /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx2-test.dir/link.d "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" 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"CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target pdb2gmx2-test +[ 76%] Built target utility-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o CMakeFiles/tool-test.dir/dump.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/dump.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genrestr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/outputadapters.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 74%] Built target energyanalysis-test +[ 77%] Built target topology-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" @@ -111746,27 +111738,36 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/register.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_integer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/helpwriting.cpp.o -MF CMakeFiles/tool-test.dir/helpwriting.cpp.o.d -o CMakeFiles/tool-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/range.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx3-test.dir/link.d "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/requirements.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 75%] Built target pdb2gmx3-test +[ 79%] Built target correlations-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/repeatingsection.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/optimization.cpp.o -MF CMakeFiles/math-test.dir/optimization.cpp.o.d -o CMakeFiles/math-test.dir/optimization.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/optimization.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/scope_guard.cpp.o -MF CMakeFiles/utility-test.dir/scope_guard.cpp.o.d -o CMakeFiles/utility-test.dir/scope_guard.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/scope_guard.cpp +[ 79%] Built target tool-test-with-leaks /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -111774,17 +111775,18 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/multidimarray.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_integer.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test-with-leaks.dir/link.d "CMakeFiles/tool-test-with-leaks.dir/convert-tpr-with-leaks.cpp.o" "CMakeFiles/tool-test-with-leaks.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test-with-leaks ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroupscog.cpp +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp: In static member function 'static std::vector > gmx::test::SimdMathTest::generateTestPoints(Range, std::size_t)': +/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_math.cpp:182:19: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 + 182 | std::vector SimdMathTest::generateTestPoints(Range inputRange, std::size_t inputPoints) + | ^~~~~~~~~~~~ +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/solvate.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 76%] Built target tool-test-with-leaks +[ 79%] Built target energyanalysis-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -111792,101 +111794,119 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/matio.cpp.o -MF CMakeFiles/fileio-test.dir/matio.cpp.o.d -o CMakeFiles/fileio-test.dir/matio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/matio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_vector_operations.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 80%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" 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cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/tool-test.dir/link.d "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 79%] Built target mdrun-output-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/checkpoint.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/readir.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 81%] Built target mdlib-test +[ 85%] Built target selection-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -111933,15 +111932,22 @@ /usr/bin/make -f 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/xvgio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simple_mdrun.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 83%] Built target simd-test +[ 85%] Built target mdrun-io-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" @@ -111949,6 +111955,9 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/tpitest.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -111956,11 +111965,6 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/domain_decomposition.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/normalmodes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 83%] Built target minimize-test +[ 87%] Built target mdrun-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -111985,12 +111982,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -MF CMakeFiles/mdrun-io-test.dir/grompp.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/grompp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/grompp.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 84%] Built target gmxpreprocess-test +[ 87%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" @@ -111998,33 +111993,28 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/typetraits.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/replicaexchange.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-tpi-test.dir/link.d "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target utility-test +[ 87%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" @@ -112032,40 +112022,30 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/tngio.cpp.o -MF CMakeFiles/fileio-test.dir/tngio.cpp.o.d -o CMakeFiles/fileio-test.dir/tngio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/tngio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-multisim-test +[ 88%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 85%] Built target mdrun-mpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[4]: 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/multisimtest.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target math-test +[ 88%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -112073,23 +112053,16 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/math-test.dir/link.d "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/complex.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-multisim-replex-test +[ 89%] Built target math-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simple_mdrun.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/pull.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -112097,17 +112070,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/boxdeformation.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target mdrun-io-test +[ 89%] Built target mdrun-coordination-coupling-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -112115,9 +112089,11 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulator.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 87%] Built target selection-test +[ 89%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -112125,12 +112101,10 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 88%] Built target mdrun-test +[ 89%] Built target mdrun-multisim-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" @@ -112138,9 +112112,9 @@ /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include 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-Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 89%] Built target fileio-test +[ 89%] Built target mdrun-mpi-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -112148,12 +112122,11 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 90%] Built target mdrun-multisim-replex-equivalence-test +[ 89%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -112161,16 +112134,7 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" @@ -112178,10 +112142,9 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/box.cpp.o -MF CMakeFiles/nblib-setup-test.dir/box.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target mdrun-non-integrator-test +[ 90%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" @@ -112189,10 +112152,21 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/tpr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target mdrun-coordination-basic-test +[ 90%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" 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/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 92%] Built target mdrun-rotation-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-coordination-constraints-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -112239,32 +112201,29 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -MF CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o.d -o CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumed_md_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 92%] Built target mdrun-vsites-test +[ 92%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/traits.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target nblib-integrator-test +[ 92%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -112272,38 +112231,33 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target mdrun-pull-test +[ 92%] Built target mdrun-simulator-comparison-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp -[ 93%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 92%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build +[ 93%] Built target nblib-integrator-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/arraydata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target nblib-util-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -112311,98 +112265,109 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 93%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-mpi-test.dir/link.d "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [ 94%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_md-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/plumed_md-test.dir/link.d "CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/histogram.cpp -[ 96%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +[ 94%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/distance.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -[ 96%] Built target mdrunutility-test +[ 94%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/extract_cluster.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 96%] Built target mdrun-fep-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o 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../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 96%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +[ 96%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 97%] Built target commandline-test -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +[ 96%] Built target analysisdata-test /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 98%] Built target trajectoryanalysis-test +[ 97%] Built target trajectoryanalysis-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 98%] Built target commandline-test cd /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -112485,7 +112450,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -137435137 +1: Setting the LD random seed to -1208091857 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112509,11 +112474,14 @@ 1: 1: Writing final coordinates. 1: +1: NOTE: 29 % of the run time was spent in pair search, +1: you might want to increase nstlist (this has no effect on accuracy) +1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 190.8 +1: Time: 0.041 0.021 194.6 1: (ns/day) (hour/ns) -1: Performance: 719.541 0.033 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (253 ms) +1: Performance: 23.923 1.003 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (421 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112545,7 +112513,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 2147395711 +1: Setting the LD random seed to -1310983044 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112570,10 +112538,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 188.4 +1: Time: 0.001 0.001 188.2 1: (ns/day) (hour/ns) -1: Performance: 844.617 0.028 -1: [ OK ] GmxApiTest.RunnerBasicMD (240 ms) +1: Performance: 881.065 0.027 +1: [ OK ] GmxApiTest.RunnerBasicMD (332 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112609,7 +112577,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -621813763 +1: Setting the LD random seed to -620890855 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112634,9 +112602,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 193.1 +1: Time: 0.002 0.001 193.3 1: (ns/day) (hour/ns) -1: Performance: 3402.052 0.007 +1: Performance: 3559.283 0.007 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -112654,10 +112622,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 193.7 +1: Time: 0.002 0.001 193.6 1: (ns/day) (hour/ns) -1: Performance: 3385.007 0.007 -1: [ OK ] GmxApiTest.RunnerReinitialize (241 ms) +1: Performance: 3462.279 0.007 +1: [ OK ] GmxApiTest.RunnerReinitialize (273 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112689,7 +112657,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1343686785 +1: Setting the LD random seed to 1323294499 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112714,9 +112682,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 188.6 +1: Time: 0.001 0.001 189.1 1: (ns/day) (hour/ns) -1: Performance: 829.440 0.029 +1: Performance: 885.474 0.027 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -112755,11 +112723,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 192.2 +1: Time: 0.001 0.001 193.0 1: (ns/day) (hour/ns) -1: Performance: 891.796 0.027 +1: Performance: 812.616 0.030 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (230 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (275 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -112793,7 +112761,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -872552913 +1: Setting the LD random seed to 2145254870 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112817,13 +112785,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 14 % of the run time was spent in pair search, +1: NOTE: 15 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.6 +1: Time: 0.001 0.001 190.5 1: (ns/day) (hour/ns) -1: Performance: 1224.125 0.020 +1: Performance: 1249.186 0.019 1: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -112840,14 +112808,11 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 11 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.9 +1: Time: 0.001 0.001 190.2 1: (ns/day) (hour/ns) -1: Performance: 575.438 0.042 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (239 ms) +1: Performance: 482.967 0.050 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (275 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -112866,7 +112831,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -35158657 +1: Setting the LD random seed to -34930699 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -112887,17 +112852,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (226 ms) +1: [ OK ] GmxApiTest.SystemConstruction (260 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (1431 ms total) +1: [----------] 9 tests from GmxApiTest (1838 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (1444 ms total) +1: [==========] 9 tests from 1 test suite ran. (1848 ms total) 1: [ PASSED ] 9 tests. - 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.48 sec + 1/92 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.91 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -112925,7 +112890,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 1702330175 +2: Setting the LD random seed to -16778753 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -112946,7 +112911,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (206 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (265 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -112965,7 +112930,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1342286087 +2: Setting the LD random seed to -288786322 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -112986,13 +112951,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (206 ms) -2: [----------] 2 tests from GmxApiTest (412 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (259 ms) +2: [----------] 2 tests from GmxApiTest (525 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (419 ms total) +2: [==========] 2 tests from 1 test suite ran. (531 ms total) 2: [ PASSED ] 2 tests. - 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.43 sec + 2/92 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.55 sec test 3 Start 3: NbLibListedForcesTests @@ -113011,14 +112976,14 @@ 3: [ RUN ] NBlibTest.ListedForceBuffer 3: [ OK ] NBlibTest.ListedForceBuffer (0 ms) 3: [ RUN ] NBlibTest.ListedForceCalculatorCanConstruct -3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms) +3: [ OK ] NBlibTest.ListedForceCalculatorCanConstruct (10 ms) 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes -3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) +3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (12 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (60 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect 3: [ OK ] NBlibTest.shiftForcesAreCorrect (12 ms) -3: [----------] 8 tests from NBlibTest (13 ms total) +3: [----------] 8 tests from NBlibTest (95 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -113075,8 +113040,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) -3: [----------] 1 test from LinearChainDataFixture (0 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (19 ms) +3: [----------] 1 test from LinearChainDataFixture (19 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -113152,13 +113117,13 @@ 3: 3: [----------] 1 test from ListedTransformations 3: [ RUN ] ListedTransformations.SortInteractionIndices -3: [ OK ] ListedTransformations.SortInteractionIndices (0 ms) -3: [----------] 1 test from ListedTransformations (0 ms total) +3: [ OK ] ListedTransformations.SortInteractionIndices (6 ms) +3: [----------] 1 test from ListedTransformations (6 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (15 ms total) +3: [==========] 44 tests from 22 test suites ran. (123 ms total) 3: [ PASSED ] 44 tests. - 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec + 3/92 Test #3: NbLibListedForcesTests .................... Passed 0.15 sec test 4 Start 4: NbLibSamplesTestArgon @@ -113169,7 +113134,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.02 sec + 4/92 Test #4: NbLibSamplesTestArgon ..................... Passed 0.11 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -113178,7 +113143,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.02 sec + 5/92 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.05 sec test 6 Start 6: NbLibUtilTests @@ -113366,9 +113331,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (2 ms total) +7: [==========] 57 tests from 3 test suites ran. (3 ms total) 7: [ PASSED ] 57 tests. - 7/92 Test #7: NbLibSetupTests ........................... Passed 0.03 sec + 7/92 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 Start 8: NbLibTprTests @@ -113413,7 +113378,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (9 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (6 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -113459,7 +113424,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (5 ms) +8: [ OK ] TprReaderTest.Spc2Reads (3 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -113531,13 +113496,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) -8: [----------] 4 tests from TprReaderTest (26 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (4 ms) +8: [----------] 4 tests from TprReaderTest (20 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (40 ms total) +8: [==========] 4 tests from 1 test suite ran. (27 ms total) 8: [ PASSED ] 4 tests. - 8/92 Test #8: NbLibTprTests ............................. Passed 0.06 sec + 8/92 Test #8: NbLibTprTests ............................. Passed 0.04 sec test 9 Start 9: NbLibIntegrationTests @@ -113548,7 +113513,7 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect @@ -113609,7 +113574,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.02 sec +10/92 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec test 11 Start 11: TestUtilsUnitTests @@ -113639,7 +113604,7 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) 11: 11: [----------] 10 tests from NameOfTestFromTupleTest 11: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -113748,7 +113713,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 37 tests from ReferenceDataTest (5 ms total) +11: [----------] 37 tests from ReferenceDataTest (2 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -113787,12 +113752,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (1 ms total) +11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 75 tests from 7 test suites ran. (11 ms total) +11: [==========] 75 tests from 7 test suites ran. (4 ms total) 11: [ PASSED ] 75 tests. -11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.03 sec +11/92 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -113803,13 +113768,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (0 ms) -12: [----------] 1 test from MpiSelfTest (0 ms total) +12: [ OK ] MpiSelfTest.Runs (1 ms) +12: [----------] 1 test from MpiSelfTest (1 ms total) 12: 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (1 ms total) 12: [ PASSED ] 1 test. -12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.02 sec +12/92 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests @@ -113906,7 +113871,7 @@ 13: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) 13: [ RUN ] AllocatorTest/5.Comparison 13: [ OK ] AllocatorTest/5.Comparison (0 ms) -13: [----------] 6 tests from AllocatorTest/5 (1 ms total) +13: [----------] 6 tests from AllocatorTest/5 (0 ms total) 13: 13: [----------] 1 test from AllocatorUntypedTest 13: [ RUN ] AllocatorUntypedTest.Comparison @@ -114486,7 +114451,7 @@ 13: [ RUN ] TreeValueTransformTest.SimpleTransforms 13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive -13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (1 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject 13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString @@ -114497,12 +114462,12 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (2 ms total) +13: [----------] 7 tests from TreeValueTransformTest (1 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError 13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) -13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) +13: [----------] 1 test from TreeValueTransformErrorTest (1 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -114854,12 +114819,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 420 tests from 65 test suites ran. (13 ms total) +13: [==========] 420 tests from 65 test suites ran. (9 ms total) 13: [ PASSED ] 420 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/92 Test #13: UtilityUnitTests .......................... Passed 0.05 sec +13/92 Test #13: UtilityUnitTests .......................... Passed 0.03 sec test 14 Start 14: UtilityMpiUnitTests @@ -114878,7 +114843,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. -14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.02 sec +14/92 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 Start 15: GmxlibTests @@ -114889,7 +114854,7 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (1 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 @@ -115032,7 +114997,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (13 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (15 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -115047,12 +115012,12 @@ 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (1 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (14 ms total) +15: [==========] 78 tests from 2 test suites ran. (16 ms total) 15: [ PASSED ] 78 tests. -15/92 Test #15: GmxlibTests ............................... Passed 0.05 sec +15/92 Test #15: GmxlibTests ............................... Passed 0.04 sec test 16 Start 16: MdlibUnitTest @@ -115274,7 +115239,7 @@ 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) @@ -115335,7 +115300,7 @@ 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/6 (0 ms) 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 16: [ OK ] SimpleTests/CalculateAcceptanceWeightSimple.BarkerAndMinVarAreIdentical/7 (0 ms) -16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (0 ms total) +16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple (1 ms total) 16: 16: [----------] 14 tests from RegressionTests/CalculateAcceptanceWeightRangeRegression 16: [ RUN ] RegressionTests/CalculateAcceptanceWeightRangeRegression.ValuesMatch/0 @@ -115487,7 +115452,7 @@ 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) +16: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -116336,7 +116301,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (3 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -116619,7 +116584,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (3 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -116902,7 +116867,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (3 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -117185,7 +117150,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (3 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (4 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -117214,12 +117179,12 @@ 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -16: [----------] 13 tests from WithParameters/SettleTest (3 ms total) +16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 1032 tests from 27 test suites ran. (70 ms total) +16: [==========] 1032 tests from 27 test suites ran. (76 ms total) 16: [ PASSED ] 1032 tests. -16/92 Test #16: MdlibUnitTest ............................. Passed 0.18 sec +16/92 Test #16: MdlibUnitTest ............................. Passed 0.16 sec test 17 Start 17: AwhTest @@ -117239,8 +117204,8 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (1 ms) -17: [----------] 1 test from BiasTest (1 ms total) +17: [ OK ] BiasTest.DetectsCovering (4 ms) +17: [----------] 1 test from BiasTest (4 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood @@ -117249,43 +117214,43 @@ 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (1 ms) +17: [ OK ] BiasSharingTest.SharingWorks (8 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (4 ms) -17: [----------] 2 tests from BiasSharingTest (6 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (7 ms) +17: [----------] 2 tests from BiasSharingTest (16 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (2 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) +17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (1 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -17: [----------] 8 tests from WithParameters/BiasTest (4 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (1 ms) +17: [----------] 8 tests from WithParameters/BiasTest (9 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) +17: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -117294,28 +117259,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (5 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (10 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (5 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (10 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (5 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (9 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (22 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (7 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (40 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (26 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (31 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (54 ms total) +17: [==========] 27 tests from 10 test suites ran. (112 ms total) 17: [ PASSED ] 27 tests. -17/92 Test #17: AwhTest ................................... Passed 0.08 sec +17/92 Test #17: AwhTest ................................... Passed 0.14 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -117326,10 +117291,10 @@ 18: [----------] Global test environment set-up. 18: [----------] 2 tests from DensityFittingTest 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows -18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) +18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (1 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (1 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (1 ms) +18: [----------] 2 tests from DensityFittingTest (2 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -117370,12 +117335,12 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (2 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (3 ms total) +18: [==========] 18 tests from 4 test suites ran. (5 ms total) 18: [ PASSED ] 18 tests. -18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.02 sec +18/92 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.03 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -117391,7 +117356,7 @@ 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) +19: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -117420,7 +117385,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -544211078 +19: Setting the LD random seed to 1474355121 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117433,7 +117398,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (8 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -117458,7 +117423,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to 2062532586 +19: Setting the LD random seed to 804110267 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117471,7 +117436,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (4 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (6 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -117496,7 +117461,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -585287763 +19: Setting the LD random seed to 2013060095 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -117509,7 +117474,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (6 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -117534,7 +117499,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -52494337 +19: Setting the LD random seed to -1082524675 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117556,7 +117521,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (11 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (19 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -117592,7 +117557,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -268995745 +19: Setting the LD random seed to 2144333203 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -117616,7 +117581,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (11 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (17 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -117640,7 +117605,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -19: Setting the LD random seed to -1883252869 +19: Setting the LD random seed to 1740627833 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -117654,8 +117619,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (38 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (7 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (64 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -117669,14 +117634,14 @@ 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) +19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (1 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (1 ms total) +19: [----------] 9 tests from QMMMOptionsTest (3 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -117689,9 +117654,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (40 ms total) +19: [==========] 21 tests from 5 test suites ran. (69 ms total) 19: [ PASSED ] 21 tests. -19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.06 sec +19/92 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.09 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -117738,7 +117703,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -420741441 +20: Setting the LD random seed to -201326849 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117751,10 +117716,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (6 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (31 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (6 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (32 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -117781,7 +117746,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -285819787 +20: Setting the LD random seed to 973068015 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117794,7 +117759,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (6 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -117819,7 +117784,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -539109921 +20: Setting the LD random seed to -1073872897 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117832,7 +117797,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -117857,7 +117822,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -543201285 +20: Setting the LD random seed to -1107296257 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117870,7 +117835,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -117895,7 +117860,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -430213513 +20: Setting the LD random seed to -34676738 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117908,8 +117873,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (14 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (7 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (30 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -117938,7 +117903,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -570964305 +20: Setting the LD random seed to -19998721 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117951,7 +117916,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (5 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -117976,7 +117941,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 2147088318 +20: Setting the LD random seed to -100935941 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -117989,7 +117954,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (5 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -118014,7 +117979,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to -1249120769 +20: Setting the LD random seed to -1176506529 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -118052,7 +118017,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -20: Setting the LD random seed to 2147474028 +20: Setting the LD random seed to 1962868217 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -118074,13 +118039,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (36 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (68 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (21 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (57 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (89 ms total) +20: [==========] 16 tests from 4 test suites ran. (120 ms total) 20: [ PASSED ] 16 tests. -20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.11 sec +20/92 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.14 sec test 21 Start 21: PlumedAppliedForcesUnitTests @@ -118230,7 +118195,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -21: Setting the LD random seed to -405317130 +21: Setting the LD random seed to 1067515637 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -118243,7 +118208,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1092715545 +21: Setting the LD random seed to -1682019605 21: 21: Generated 3 of the 3 non-bonded parameter combinations 21: @@ -118263,7 +118228,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to 1929358655 +21: Setting the LD random seed to -214966277 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118283,7 +118248,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1744902277 +21: Setting the LD random seed to -201282 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118301,7 +118266,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1375736037 +21: Setting the LD random seed to -537921073 21: 21: Generated 1 of the 1 non-bonded parameter combinations 21: @@ -118313,7 +118278,7 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: Setting the LD random seed to -1174939649 +21: Setting the LD random seed to -1027 21: 21: Generated 331705 of the 331705 non-bonded parameter combinations 21: @@ -118338,13 +118303,13 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] PlumedOptionsTest.setTopology (272 ms) -21: [----------] 8 tests from PlumedOptionsTest (273 ms total) +21: [ OK ] PlumedOptionsTest.setTopology (326 ms) +21: [----------] 8 tests from PlumedOptionsTest (327 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 8 tests from 1 test suite ran. (273 ms total) +21: [==========] 8 tests from 1 test suite ran. (327 ms total) 21: [ PASSED ] 8 tests. -21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.29 sec +21/92 Test #21: PlumedAppliedForcesUnitTests .............. Passed 0.35 sec test 22 Start 22: PlumedMDTests @@ -118365,12 +118330,12 @@ 22: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 2 tests from 1 test suite ran. (13 ms total) +22: [==========] 2 tests from 1 test suite ran. (6 ms total) 22: [ PASSED ] 0 tests. 22: [ SKIPPED ] 2 tests, listed below: 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 22: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -22/92 Test #22: PlumedMDTests ............................. Passed 0.03 sec +22/92 Test #22: PlumedMDTests ............................. Passed 0.02 sec test 23 Start 23: NNPotAppliedForcesUnitTest @@ -118381,8 +118346,8 @@ 23: [----------] Global test environment set-up. 23: [----------] 1 test from NNPotTest 23: [ RUN ] NNPotTest.ForceProviderLackingInputThrows -23: [ OK ] NNPotTest.ForceProviderLackingInputThrows (0 ms) -23: [----------] 1 test from NNPotTest (0 ms total) +23: [ OK ] NNPotTest.ForceProviderLackingInputThrows (1 ms) +23: [----------] 1 test from NNPotTest (1 ms total) 23: 23: [----------] 5 tests from NNPotOptionsTest 23: [ RUN ] NNPotOptionsTest.DefaultParameters @@ -118424,7 +118389,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -16843458 +23: Setting the LD random seed to -699663394 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118437,7 +118402,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (3 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (5 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -118462,7 +118427,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -18874897 +23: Setting the LD random seed to -538968102 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -118475,7 +118440,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (2 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (5 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -118500,7 +118465,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -3670017 +23: Setting the LD random seed to -1146095114 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118522,7 +118487,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (9 ms) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (21 ms) 23: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 23: 23: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -118558,7 +118523,7 @@ 23: There were 5 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -23: Setting the LD random seed to -7110754 +23: Setting the LD random seed to -168206345 23: 23: Generated 2145 of the 2145 non-bonded parameter combinations 23: @@ -118582,8 +118547,8 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (8 ms) -23: [----------] 5 tests from NNPotTopologyPreprocessorTest (24 ms total) +23: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (13 ms) +23: [----------] 5 tests from NNPotTopologyPreprocessorTest (46 ms total) 23: 23: [----------] 1 test from NNPotForceProviderTest 23: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -118591,9 +118556,9 @@ 23: [----------] 1 test from NNPotForceProviderTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 12 tests from 4 test suites ran. (25 ms total) +23: [==========] 12 tests from 4 test suites ran. (48 ms total) 23: [ PASSED ] 12 tests. -23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.05 sec +23/92 Test #23: NNPotAppliedForcesUnitTest ................ Passed 0.08 sec test 24 Start 24: AppliedForcesUnitTest @@ -118741,11 +118706,11 @@ 25: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 25: [ RUN ] Angle/ListedForcesTest.Ifunc/32 25: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -25: [----------] 33 tests from Angle/ListedForcesTest (6 ms total) +25: [----------] 33 tests from Angle/ListedForcesTest (8 ms total) 25: 25: [----------] 18 tests from Dihedral/ListedForcesTest 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 -25: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) +25: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (1 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 @@ -118780,7 +118745,7 @@ 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 25: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Dihedral/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Dihedral/ListedForcesTest (5 ms total) 25: 25: [----------] 12 tests from Polarize/ListedForcesTest 25: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -118846,7 +118811,7 @@ 25: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 25: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 25: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -25: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +25: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) 25: 25: [----------] 3 tests from BondZeroLength/ListedForcesTest 25: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -118891,7 +118856,7 @@ 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 25: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 25: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +25: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (3 ms total) 25: 25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -118912,12 +118877,12 @@ 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 25: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 25: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +25: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 132 tests from 9 test suites ran. (26 ms total) +25: [==========] 132 tests from 9 test suites ran. (33 ms total) 25: [ PASSED ] 132 tests. -25/92 Test #25: ListedForcesTest .......................... Passed 0.06 sec +25/92 Test #25: ListedForcesTest .......................... Passed 0.07 sec test 26 Start 26: NbnxmTests @@ -119007,29 +118972,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (7 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (4 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (6 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 26: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -119199,29 +119164,29 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (5 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (4 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:540: Skipped 26: There are no combination rule versions of the plain-C kernel @@ -119247,27 +119212,27 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -119295,11 +119260,11 @@ 26: There are no combination rule versions of the plain-C kernel 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch @@ -119565,43 +119530,43 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB @@ -119613,19 +119578,19 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwald_VdwEwaldCombGeom (3 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom @@ -119643,25 +119608,25 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabNo_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -119673,67 +119638,67 @@ 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwald_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwald_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombLB (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombLB (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwCutCombNone (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwCutCombNone (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwForceSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwForceSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwPotSwitch (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwPotSwitch (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom -26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) +26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom (1 ms) 26: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD4xM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom @@ -120098,10 +120063,10 @@ 26: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 26: Cannot test or generate data for 2xNN kernels without suitable SIMD support 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -26: [----------] 360 tests from Combinations/NbnxmKernelTest (372 ms total) +26: [----------] 360 tests from Combinations/NbnxmKernelTest (449 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 383 tests from 4 test suites ran. (373 ms total) +26: [==========] 383 tests from 4 test suites ran. (450 ms total) 26: [ PASSED ] 185 tests. 26: [ SKIPPED ] 198 tests, listed below: 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -120302,7 +120267,7 @@ 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 26: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -26/92 Test #26: NbnxmTests ................................ Passed 0.40 sec +26/92 Test #26: NbnxmTests ................................ Passed 0.48 sec test 27 Start 27: NbnxmGpuTests @@ -120323,12 +120288,12 @@ 28: [----------] Global test environment set-up. 28: [----------] 3 tests from CommandLineHelpModuleTest 28: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) +28: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (3 ms) 28: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 28: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 28: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) -28: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +28: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) +28: [----------] 3 tests from CommandLineHelpModuleTest (5 ms total) 28: 28: [----------] 7 tests from CommandLineHelpWriterTest 28: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -120389,7 +120354,7 @@ 28: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 28: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 28: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -28: [----------] 13 tests from CommandLineParserTest (0 ms total) +28: [----------] 13 tests from CommandLineParserTest (2 ms total) 28: 28: [----------] 6 tests from CommandLineProgramContextTest 28: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -120464,9 +120429,9 @@ 28: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 60 tests from 7 test suites ran. (9 ms total) +28: [==========] 60 tests from 7 test suites ran. (14 ms total) 28: [ PASSED ] 60 tests. -28/92 Test #28: CommandLineUnitTests ...................... Passed 0.03 sec +28/92 Test #28: CommandLineUnitTests ...................... Passed 0.04 sec test 29 Start 29: DomDecTests @@ -120502,7 +120467,7 @@ 29: [----------] Global test environment tear-down 29: [==========] 9 tests from 2 test suites ran. (0 ms total) 29: [ PASSED ] 9 tests. -29/92 Test #29: DomDecTests ............................... Passed 0.01 sec +29/92 Test #29: DomDecTests ............................... Passed 0.02 sec test 30 Start 30: DomDecMpiTests @@ -120513,17 +120478,17 @@ 30: [----------] Global test environment set-up. 30: [----------] 4 tests from HaloExchangeTest 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (1 ms) +30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (7 ms) 30: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 30: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (1 ms) +30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 30: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 30: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -30: [----------] 4 tests from HaloExchangeTest (3 ms total) +30: [----------] 4 tests from HaloExchangeTest (8 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 4 tests from 1 test suite ran. (3 ms total) +30: [==========] 4 tests from 1 test suite ran. (8 ms total) 30: [ PASSED ] 4 tests. 30/92 Test #30: DomDecMpiTests ............................ Passed 0.04 sec test 31 @@ -120551,7 +120516,7 @@ 31: 31: [----------] 108 tests from Pme_SplineAndSpreadTest 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (8 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -120563,11 +120528,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread @@ -120581,11 +120546,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -120599,11 +120564,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread @@ -120613,17 +120578,17 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread @@ -120635,11 +120600,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -120653,7 +120618,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread @@ -120671,11 +120636,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -120689,11 +120654,11 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -120707,7 +120672,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120743,7 +120708,7 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread @@ -120763,10 +120728,10 @@ 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) +31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 31: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 31: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) -31: [----------] 108 tests from Pme_SplineAndSpreadTest (97 ms total) +31: [----------] 108 tests from Pme_SplineAndSpreadTest (146 ms total) 31: 31: [----------] 64 tests from Pme_SolveTest 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121025,7 +120990,7 @@ 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from Pme_SolveTest (9 ms total) +31: [----------] 64 tests from Pme_SolveTest (12 ms total) 31: 31: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 31: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121287,7 +121252,7 @@ 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 31: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (4 ms total) +31: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 31: 31: [----------] 64 tests from PmeDiffEps_SolveTest 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121546,7 +121511,7 @@ 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 31: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 31: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -31: [----------] 64 tests from PmeDiffEps_SolveTest (8 ms total) +31: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) 31: 31: [----------] 72 tests from Pme_GatherTest 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -121693,7 +121658,7 @@ 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 31: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 31: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -31: [----------] 72 tests from Pme_GatherTest (9 ms total) +31: [----------] 72 tests from Pme_GatherTest (11 ms total) 31: 31: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 31: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -121710,13 +121675,13 @@ 31: 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (1 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 @@ -121732,7 +121697,7 @@ 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (0 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (2 ms) +31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 31: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (2 ms) 31: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 @@ -121760,7 +121725,7 @@ 31: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (37 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 407 tests from 9 test suites ran. (172 ms total) +31: [==========] 407 tests from 9 test suites ran. (228 ms total) 31: [ PASSED ] 311 tests. 31: [ SKIPPED ] 96 tests, listed below: 31: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -121859,7 +121824,7 @@ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 31: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -31/92 Test #31: EwaldUnitTests ............................ Passed 0.22 sec +31/92 Test #31: EwaldUnitTests ............................ Passed 0.27 sec test 32 Start 32: FFTUnitTests @@ -121870,15 +121835,15 @@ 32: [----------] Global test environment set-up. 32: [----------] 2 tests from ManyFFTTest 32: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (1 ms) +32: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 32: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (2 ms) -32: [----------] 2 tests from ManyFFTTest (5 ms total) +32: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (8 ms) +32: [----------] 2 tests from ManyFFTTest (13 ms total) 32: 32: [----------] 1 test from FFTTest 32: [ RUN ] FFTTest.Real2DLength18_15Test -32: [ OK ] FFTTest.Real2DLength18_15Test (0 ms) -32: [----------] 1 test from FFTTest (1 ms total) +32: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +32: [----------] 1 test from FFTTest (2 ms total) 32: 32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 @@ -121888,9 +121853,9 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -121898,22 +121863,22 @@ 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (1 ms) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (3 ms) 32: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (2 ms) -32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (6 ms total) +32: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (4 ms) +32: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (14 ms total) 32: 32: [----------] 2 tests from Works/ParameterizedFFTTest3D 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 32: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 32: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -32: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) +32: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 15 tests from 4 test suites ran. (13 ms total) +32: [==========] 15 tests from 4 test suites ran. (32 ms total) 32: [ PASSED ] 15 tests. -32/92 Test #32: FFTUnitTests .............................. Passed 0.03 sec +32/92 Test #32: FFTUnitTests .............................. Passed 0.07 sec test 33 Start 33: GpuUtilsUnitTests @@ -122123,7 +122088,7 @@ 33: [----------] 4 tests from AllocatorTest/3 (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 67 tests from 22 test suites ran. (2 ms total) +33: [==========] 67 tests from 22 test suites ran. (1 ms total) 33: [ PASSED ] 67 tests. 33/92 Test #33: GpuUtilsUnitTests ......................... Passed 0.04 sec test 34 @@ -122145,10 +122110,10 @@ 34: [ RUN ] HardwareTopologyTest.HwlocExecute 34: [ OK ] HardwareTopologyTest.HwlocExecute (12 ms) 34: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (11 ms) +34: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (12 ms) 34: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (9 ms) -34: [----------] 4 tests from HardwareTopologyTest (46 ms total) +34: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (10 ms) +34: [----------] 4 tests from HardwareTopologyTest (48 ms total) 34: 34: [----------] 1 test from DevicesManagerTest 34: [ RUN ] DevicesManagerTest.Serialization @@ -122163,59 +122128,59 @@ 34: 34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (2 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) +34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (4 ms total) +34: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (7 ms total) 34: 34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (3 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 34: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 34: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (3 ms total) +34: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (7 ms total) 34: 34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 34: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +34: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +34: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (3 ms total) 34: 34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +34: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 34: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +34: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +34: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (2 ms total) 34: 34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 34: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) -34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) +34: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (4 ms) +34: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (4 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 22 tests from 10 test suites ran. (62 ms total) +34: [==========] 22 tests from 10 test suites ran. (77 ms total) 34: [ PASSED ] 22 tests. 34: 34: YOU HAVE 1 DISABLED TEST 34: -34/92 Test #34: HardwareUnitTests ......................... Passed 0.08 sec +34/92 Test #34: HardwareUnitTests ......................... Passed 0.10 sec test 35 Start 35: MathUnitTests @@ -122279,7 +122244,7 @@ 35: [ OK ] ComplexNumberTest.ComplexConjugate (0 ms) 35: [ RUN ] ComplexNumberTest.ComplexAbs2 35: [ OK ] ComplexNumberTest.ComplexAbs2 (0 ms) -35: [----------] 8 tests from ComplexNumberTest (0 ms total) +35: [----------] 8 tests from ComplexNumberTest (1 ms total) 35: 35: [----------] 11 tests from TranslateAndScaleTest 35: [ RUN ] TranslateAndScaleTest.identityTransformation @@ -122333,9 +122298,9 @@ 35: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 35: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (16 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (29 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) +35: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (21 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 35: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 35: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -122344,7 +122309,7 @@ 35: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 35: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 35: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -35: [----------] 14 tests from DensitySimilarityTest (34 ms total) +35: [----------] 14 tests from DensitySimilarityTest (53 ms total) 35: 35: [----------] 6 tests from StructureSimilarityTest 35: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -123004,9 +122969,9 @@ 35: [----------] 41 tests from RVecTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 328 tests from 41 test suites ran. (39 ms total) +35: [==========] 328 tests from 41 test suites ran. (59 ms total) 35: [ PASSED ] 328 tests. -35/92 Test #35: MathUnitTests ............................. Passed 0.06 sec +35/92 Test #35: MathUnitTests ............................. Passed 0.09 sec test 36 Start 36: MdrunUtilityUnitTests @@ -123063,10 +123028,10 @@ 36: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 36: NOTE: Affinity setting for 1/2 threads failed. 36: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -36: [----------] 17 tests from ThreadAffinityTest (3 ms total) +36: [----------] 17 tests from ThreadAffinityTest (4 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 21 tests from 2 test suites ran. (3 ms total) +36: [==========] 21 tests from 2 test suites ran. (4 ms total) 36: [ PASSED ] 21 tests. 36/92 Test #36: MdrunUtilityUnitTests ..................... Passed 0.02 sec test 37 @@ -123079,7 +123044,7 @@ 37: [----------] Global test environment set-up. 37: [----------] 6 tests from ThreadAffinityMultiRankTest 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (4 ms) +37: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 37: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (2 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes @@ -123089,8 +123054,8 @@ 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto 37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 37: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (1 ms) -37: [----------] 6 tests from ThreadAffinityMultiRankTest (11 ms total) +37: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +37: [----------] 6 tests from ThreadAffinityMultiRankTest (8 ms total) 37: 37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -123098,7 +123063,7 @@ 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (1 ms) +37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (12 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly @@ -123107,12 +123072,12 @@ 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (1 ms) 37: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 37: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (1 ms) -37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (10 ms total) +37: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (20 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 13 tests from 2 test suites ran. (22 ms total) +37: [==========] 13 tests from 2 test suites ran. (29 ms total) 37: [ PASSED ] 13 tests. -37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.04 sec +37/92 Test #37: MdrunUtilityMpiUnitTests .................. Passed 0.05 sec test 38 Start 38: MDSpanTests @@ -123244,8 +123209,8 @@ 39: [ RUN ] CheckpointDataTest.SingleDataTest 39: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 39: [ RUN ] CheckpointDataTest.MultiDataTest -39: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -39: [----------] 2 tests from CheckpointDataTest (2 ms total) +39: [ OK ] CheckpointDataTest.MultiDataTest (5 ms) +39: [----------] 2 tests from CheckpointDataTest (6 ms total) 39: 39: [----------] 7 tests from ForceBuffers 39: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -123398,7 +123363,7 @@ 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 39: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 39: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +39: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 39: 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 39: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -123434,9 +123399,9 @@ 39: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 97 tests from 7 test suites ran. (3 ms total) +39: [==========] 97 tests from 7 test suites ran. (8 ms total) 39: [ PASSED ] 97 tests. -39/92 Test #39: MdtypesUnitTest ........................... Passed 0.02 sec +39/92 Test #39: MdtypesUnitTest ........................... Passed 0.03 sec test 40 Start 40: OnlineHelpUnitTests @@ -123499,10 +123464,10 @@ 40: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 40: [ RUN ] HelpWriterContextTest.FormatsTitles 40: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -40: [----------] 11 tests from HelpWriterContextTest (1 ms total) +40: [----------] 11 tests from HelpWriterContextTest (0 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 22 tests from 4 test suites ran. (3 ms total) +40: [==========] 22 tests from 4 test suites ran. (2 ms total) 40: [ PASSED ] 22 tests. 40/92 Test #40: OnlineHelpUnitTests ....................... Passed 0.02 sec test 41 @@ -123524,7 +123489,7 @@ 41: [ OK ] AbstractOptionStorageTest.HandlesTooManyValueAddition (0 ms) 41: [ RUN ] AbstractOptionStorageTest.AllowsEmptyValues 41: [ OK ] AbstractOptionStorageTest.AllowsEmptyValues (0 ms) -41: [----------] 5 tests from AbstractOptionStorageTest (1 ms total) +41: [----------] 5 tests from AbstractOptionStorageTest (0 ms total) 41: 41: [----------] 10 tests from FileNameOptionTest 41: [ RUN ] FileNameOptionTest.HandlesRequiredDefaultValueWithoutExtension @@ -123582,7 +123547,7 @@ 41: [ OK ] FileNameOptionManagerTest.DefaultNameOptionWorksWithoutInputChecking (0 ms) 41: [ RUN ] FileNameOptionManagerTest.AcceptsCompressedInputFile 41: [ OK ] FileNameOptionManagerTest.AcceptsCompressedInputFile (0 ms) -41: [----------] 16 tests from FileNameOptionManagerTest (0 ms total) +41: [----------] 16 tests from FileNameOptionManagerTest (1 ms total) 41: 41: [----------] 1 test from OptionsTest 41: [ RUN ] OptionsTest.FailsOnNonsafeStorage @@ -123794,7 +123759,7 @@ 41: [----------] Global test environment tear-down 41: [==========] 112 tests from 18 test suites ran. (6 ms total) 41: [ PASSED ] 112 tests. -41/92 Test #41: OptionsUnitTests .......................... Passed 0.03 sec +41/92 Test #41: OptionsUnitTests .......................... Passed 0.02 sec test 42 Start 42: PbcutilUnitTest @@ -123890,12 +123855,12 @@ 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 42: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 42: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) +42: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (8 ms total) 42: 42: [----------] Global test environment tear-down -42: [==========] 37 tests from 5 test suites ran. (5 ms total) +42: [==========] 37 tests from 5 test suites ran. (9 ms total) 42: [ PASSED ] 37 tests. -42/92 Test #42: PbcutilUnitTest ........................... Passed 0.02 sec +42/92 Test #42: PbcutilUnitTest ........................... Passed 0.03 sec test 43 Start 43: RandomUnitTests @@ -124023,9 +123988,9 @@ 43: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 44 tests from 10 test suites ran. (1 ms total) +43: [==========] 44 tests from 10 test suites ran. (3 ms total) 43: [ PASSED ] 44 tests. -43/92 Test #43: RandomUnitTests ........................... Passed 0.01 sec +43/92 Test #43: RandomUnitTests ........................... Passed 0.02 sec test 44 Start 44: RestraintTests @@ -124057,7 +124022,7 @@ 45: [ RUN ] SplineTableTest/0.Sinc 45: [ OK ] SplineTableTest/0.Sinc (0 ms) 45: [ RUN ] SplineTableTest/0.LJ12 -45: [ OK ] SplineTableTest/0.LJ12 (16 ms) +45: [ OK ] SplineTableTest/0.LJ12 (14 ms) 45: [ RUN ] SplineTableTest/0.PmeCorrection 45: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) 45: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput @@ -124065,13 +124030,13 @@ 45: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/0.TwoFunctions -45: [ OK ] SplineTableTest/0.TwoFunctions (19 ms) +45: [ OK ] SplineTableTest/0.TwoFunctions (20 ms) 45: [ RUN ] SplineTableTest/0.ThreeFunctions 45: [ OK ] SplineTableTest/0.ThreeFunctions (16 ms) 45: [ RUN ] SplineTableTest/0.Simd 45: [ OK ] SplineTableTest/0.Simd (2 ms) 45: [ RUN ] SplineTableTest/0.SimdTwoFunctions -45: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) +45: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) 45: [----------] 10 tests from SplineTableTest/0 (72 ms total) 45: 45: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable @@ -124088,19 +124053,19 @@ 45: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 45: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 45: [ RUN ] SplineTableTest/1.TwoFunctions -45: [ OK ] SplineTableTest/1.TwoFunctions (25 ms) +45: [ OK ] SplineTableTest/1.TwoFunctions (29 ms) 45: [ RUN ] SplineTableTest/1.ThreeFunctions -45: [ OK ] SplineTableTest/1.ThreeFunctions (26 ms) +45: [ OK ] SplineTableTest/1.ThreeFunctions (30 ms) 45: [ RUN ] SplineTableTest/1.Simd 45: [ OK ] SplineTableTest/1.Simd (5 ms) 45: [ RUN ] SplineTableTest/1.SimdTwoFunctions -45: [ OK ] SplineTableTest/1.SimdTwoFunctions (22 ms) -45: [----------] 10 tests from SplineTableTest/1 (96 ms total) +45: [ OK ] SplineTableTest/1.SimdTwoFunctions (21 ms) +45: [----------] 10 tests from SplineTableTest/1 (104 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 20 tests from 2 test suites ran. (169 ms total) +45: [==========] 20 tests from 2 test suites ran. (176 ms total) 45: [ PASSED ] 20 tests. -45/92 Test #45: TableUnitTests ............................ Passed 0.19 sec +45/92 Test #45: TableUnitTests ............................ Passed 0.20 sec test 46 Start 46: TaskAssignmentUnitTests @@ -124151,7 +124116,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 6 tests from 1 test suite ran. (1 ms total) 47: [ PASSED ] 6 tests. -47/92 Test #47: GmxTimingTests ............................ Passed 0.02 sec +47/92 Test #47: GmxTimingTests ............................ Passed 0.01 sec test 48 Start 48: TopologyTest @@ -124205,7 +124170,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (5 ms) +48: [ OK ] IndexTest.AnalyseWorksDefaultGroups (4 ms) 48: [ RUN ] IndexTest.WriteIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124217,7 +124182,7 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteIndexWorks (3 ms) +48: [ OK ] IndexTest.WriteIndexWorks (2 ms) 48: [ RUN ] IndexTest.WriteAndReadIndexWorks 48: 48: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -124229,8 +124194,8 @@ 48: be removed in a future GROMACS version. Please, consider 48: using another file format for your input. 48: -48: [ OK ] IndexTest.WriteAndReadIndexWorks (3 ms) -48: [----------] 3 tests from IndexTest (12 ms total) +48: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +48: [----------] 3 tests from IndexTest (8 ms total) 48: 48: [----------] 4 tests from MtopTest 48: [ RUN ] MtopTest.RangeBasedLoop @@ -124524,15 +124489,15 @@ 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 48: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 48: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (9 ms total) +48: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (8 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 153 tests from 10 test suites ran. (24 ms total) +48: [==========] 153 tests from 10 test suites ran. (18 ms total) 48: [ PASSED ] 153 tests. 48: 48: YOU HAVE 1 DISABLED TEST 48: -48/92 Test #48: TopologyTest .............................. Passed 0.05 sec +48/92 Test #48: TopologyTest .............................. Passed 0.04 sec test 49 Start 49: PullTest @@ -124565,7 +124530,7 @@ 49: [----------] 10 tests from PullTest (0 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 10 tests from 1 test suite ran. (0 ms total) +49: [==========] 10 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 10 tests. 49/92 Test #49: PullTest .................................. Passed 0.01 sec test 50 @@ -124944,7 +124909,7 @@ 50: 50: [----------] 56 tests from SimdMathTest 50: [ RUN ] SimdMathTest.generateTestPointsDouble -50: [ OK ] SimdMathTest.generateTestPointsDouble (0 ms) +50: [ OK ] SimdMathTest.generateTestPointsDouble (1 ms) 50: [ RUN ] SimdMathTest.copysign 50: [ OK ] SimdMathTest.copysign (0 ms) 50: [ RUN ] SimdMathTest.invsqrt @@ -124966,7 +124931,7 @@ 50: [ RUN ] SimdMathTest.invcbrt 50: [ OK ] SimdMathTest.invcbrt (2 ms) 50: [ RUN ] SimdMathTest.log2 -50: [ OK ] SimdMathTest.log2 (0 ms) +50: [ OK ] SimdMathTest.log2 (1 ms) 50: [ RUN ] SimdMathTest.log 50: [ OK ] SimdMathTest.log (0 ms) 50: [ RUN ] SimdMathTest.exp2 @@ -124982,7 +124947,7 @@ 50: [ RUN ] SimdMathTest.powUnsafe 50: [ OK ] SimdMathTest.powUnsafe (0 ms) 50: [ RUN ] SimdMathTest.erf -50: [ OK ] SimdMathTest.erf (0 ms) +50: [ OK ] SimdMathTest.erf (1 ms) 50: [ RUN ] SimdMathTest.erfc 50: [ OK ] SimdMathTest.erfc (0 ms) 50: [ RUN ] SimdMathTest.sin @@ -125000,9 +124965,9 @@ 50: [ RUN ] SimdMathTest.atan2 50: [ OK ] SimdMathTest.atan2 (0 ms) 50: [ RUN ] SimdMathTest.pmeForceCorrection -50: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) +50: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrection -50: [ OK ] SimdMathTest.pmePotentialCorrection (1 ms) +50: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 50: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 50: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -125055,7 +125020,7 @@ 50: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 50: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 50: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -50: [----------] 56 tests from SimdMathTest (48 ms total) +50: [----------] 56 tests from SimdMathTest (49 ms total) 50: 50: [----------] 1 test from EmptyArrayRefTest 50: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -125128,9 +125093,9 @@ 50: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 247 tests from 19 test suites ran. (49 ms total) +50: [==========] 247 tests from 19 test suites ran. (51 ms total) 50: [ PASSED ] 247 tests. -50/92 Test #50: SimdUnitTests ............................. Passed 0.07 sec +50/92 Test #50: SimdUnitTests ............................. Passed 0.08 sec test 51 Start 51: CompatibilityHelpersTests @@ -125202,7 +125167,7 @@ 52: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 52: [ RUN ] Entropy.EntropyCompare_300_Linear 52: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -52: [----------] 7 tests from Entropy (1 ms total) +52: [----------] 7 tests from Entropy (0 ms total) 52: 52: [----------] 2 tests from GmxChiTest 52: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -125219,7 +125184,7 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithAll (413 ms) +52: [ OK ] GmxChiTest.gmxchiWorksWithAll (430 ms) 52: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 52: Analyzing from residue 2 to residue 6 52: 5 residues with dihedrals found @@ -125234,8 +125199,8 @@ 52: Now printing out rotamer occupancies... 52: Now calculating Chi product trajectories... 52: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (191 ms) -52: [----------] 2 tests from GmxChiTest (671 ms total) +52: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (198 ms) +52: [----------] 2 tests from GmxChiTest (696 ms total) 52: 52: [----------] 10 tests from MindistTest 52: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -125249,7 +125214,7 @@ 52: Reading frame 0 time 0.000 Last frame 0 time 0.000 52: Selected 0: 'atom1' 52: Selected 1: 'atom2' -52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) +52: [ OK ] MindistTest.mindistWorksWithSingleAtoms (6 ms) 52: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 52: Group 0 ( atom1) has 1 elements 52: Group 1 ( atom2) has 1 elements @@ -125359,7 +125324,7 @@ 52: Selected 5: 'atoms123' 52: Special case: making distance matrix between all atoms in group atoms123 52: [ OK ] MindistTest.matrixWorks (0 ms) -52: [----------] 10 tests from MindistTest (8 ms total) +52: [----------] 10 tests from MindistTest (10 ms total) 52: 52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -125369,7 +125334,7 @@ 52: Select a group: trr version: GMX_trn_file (single precision) 52: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (2 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125406,7 +125371,7 @@ 52: Group 2 ( SOL) has 6 elements 52: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (4 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125429,7 +125394,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125500,7 +125465,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125523,7 +125488,7 @@ 52: using another file format for your input. 52: 52: Selected 0: 'System' -52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) +52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 52: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 52: Group 0 ( System) has 6 elements 52: Group 1 ( Water) has 6 elements @@ -125547,12 +125512,12 @@ 52: 52: Selected 0: 'System' 52: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) -52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (9 ms total) +52: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (15 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 31 tests from 4 test suites ran. (690 ms total) +52: [==========] 31 tests from 4 test suites ran. (723 ms total) 52: [ PASSED ] 31 tests. -52/92 Test #52: GmxAnaTest ................................ Passed 0.72 sec +52/92 Test #52: GmxAnaTest ................................ Passed 0.75 sec test 53 Start 53: GmxPreprocessTests @@ -125568,7 +125533,7 @@ 53: 53: [----------] 4 tests from GenconfTest 53: [ RUN ] GenconfTest.nbox_Works -53: [ OK ] GenconfTest.nbox_Works (0 ms) +53: [ OK ] GenconfTest.nbox_Works (1 ms) 53: [ RUN ] GenconfTest.nbox_norenumber_Works 53: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 53: [ RUN ] GenconfTest.nbox_dist_Works @@ -125586,7 +125551,7 @@ 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 53: center of geometry: 1.733667, 1.477000, 0.905167 -53: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +53: [ OK ] GenconfTest.nbox_rot_Works (1 ms) 53: [----------] 4 tests from GenconfTest (3 ms total) 53: 53: [----------] 2 tests from GenionTest @@ -125637,7 +125602,7 @@ 53: Replacing solvent molecule 155 (atom 465) with CL 53: Replacing solvent molecule 99 (atom 297) with CL 53: -53: Setting the LD random seed to 1535098474 +53: Setting the LD random seed to -1116102710 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125657,7 +125622,7 @@ 53: Will try to add 4 NA ions and 4 CL ions. 53: Select a continuous group of solvent molecules 53: Selected 1: 'Water' -53: [ OK ] GenionTest.HighConcentrationIonPlacement (239 ms) +53: [ OK ] GenionTest.HighConcentrationIonPlacement (271 ms) 53: [ RUN ] GenionTest.NoIonPlacement 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -125689,7 +125654,7 @@ 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 53: No ions to add, will just copy input configuration. -53: Setting the LD random seed to -7340161 +53: Setting the LD random seed to -671203329 53: 53: Generated 331705 of the 331705 non-bonded parameter combinations 53: @@ -125706,8 +125671,8 @@ 53: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GenionTest.NoIonPlacement (208 ms) -53: [----------] 2 tests from GenionTest (447 ms total) +53: [ OK ] GenionTest.NoIonPlacement (258 ms) +53: [----------] 2 tests from GenionTest (530 ms total) 53: 53: [----------] 1 test from GenRestrTest 53: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -125725,8 +125690,8 @@ 53: Group 9 ( SideChain-H) has 35 elements 53: Select a group: Select group to position restrain 53: Selected 3: 'C-alpha' -53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (0 ms) -53: [----------] 1 test from GenRestrTest (0 ms total) +53: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +53: [----------] 1 test from GenRestrTest (1 ms total) 53: 53: [----------] 9 tests from PreprocessingAtomTypesTest 53: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -125795,7 +125760,7 @@ 53: 53: There were 2 NOTEs 53: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -53: Setting the LD random seed to -101253186 +53: Setting the LD random seed to -336070962 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125803,7 +125768,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2144484863 +53: Setting gen_seed to 2144853885 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125819,7 +125784,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) +53: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) 53: [ RUN ] GromppDirectiveTest.NoteOnDihedralNotSumToZero 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -125849,7 +125814,7 @@ 53: 53: 53: There were 3 NOTEs -53: Setting the LD random seed to -268437579 +53: Setting the LD random seed to 1743559675 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125857,7 +125822,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -451521 +53: Setting gen_seed to 1995799775 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125875,7 +125840,7 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 53: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy -53: Setting the LD random seed to -302014465 +53: Setting the LD random seed to -1380712778 53: 53: Generated 10 of the 10 non-bonded parameter combinations 53: @@ -125883,7 +125848,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -561147913 +53: Setting gen_seed to 936376301 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -125899,8 +125864,8 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (11 ms) -53: [----------] 3 tests from GromppDirectiveTest (16 ms total) +53: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (12 ms) +53: [----------] 3 tests from GromppDirectiveTest (18 ms total) 53: 53: [----------] 6 tests from InsertMoleculesTest 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -125934,7 +125899,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 53: 53: Output configuration contains 8 atoms in 4 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (6 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 53: Initialising inter-atomic distances... 53: @@ -126073,7 +126038,7 @@ 53: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 53: 53: Output configuration contains 632 atoms in 212 residues -53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) +53: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (8 ms) 53: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 53: Initialising inter-atomic distances... 53: @@ -126110,7 +126075,7 @@ 53: 53: Output configuration contains 6 atoms in 3 residues 53: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -53: [----------] 6 tests from InsertMoleculesTest (6 ms total) +53: [----------] 6 tests from InsertMoleculesTest (17 ms total) 53: 53: [----------] 3 tests from MassRepartitioning 53: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -126152,7 +126117,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) +53: [ OK ] GetIrTest.AcceptsKeyWithoutValue (2 ms) 53: [ RUN ] GetIrTest.RejectsValueWithoutKey 53: [ OK ] GetIrTest.RejectsValueWithoutKey (9 ms) 53: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -126170,7 +126135,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) +53: [ OK ] GetIrTest.AcceptsEmptyLines (2 ms) 53: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -126265,21 +126230,21 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricField (3 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (2 ms) 53: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) +53: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (2 ms) 53: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 53: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (5 ms) 53: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -126288,9 +126253,9 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +53: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 53: [ RUN ] GetIrTest.RejectsImplicitSolventYes -53: [ OK ] GetIrTest.RejectsImplicitSolventYes (8 ms) +53: [ OK ] GetIrTest.RejectsImplicitSolventYes (10 ms) 53: [ RUN ] GetIrTest.AcceptsMimic 53: 53: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: @@ -126311,7 +126276,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) +53: [ OK ] GetIrTest.AcceptsTransformationCoord (3 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -126334,7 +126299,7 @@ 53: For a correct single-point energy evaluation with nsteps = 0, use 53: continuation = yes to avoid constraining the input coordinates. 53: -53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) +53: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (2 ms) 53: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 53: 53: ERROR 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -126417,7 +126382,7 @@ 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 53: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 53: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -53: [----------] 35 tests from GetIrTest (89 ms total) +53: [----------] 35 tests from GetIrTest (102 ms total) 53: 53: [----------] 6 tests from SolvateTest 53: [ RUN ] SolvateTest.cs_box_Works @@ -126460,7 +126425,7 @@ 53: Density : 1056.36 (g/l) 53: Number of solvent molecules: 47 53: -53: [ OK ] SolvateTest.cs_box_Works (2 ms) +53: [ OK ] SolvateTest.cs_box_Works (4 ms) 53: [ RUN ] SolvateTest.cs_cp_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126548,7 +126513,7 @@ 53: 53: Processing topology 53: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -53: [ OK ] SolvateTest.cs_cp_p_Works (11 ms) +53: [ OK ] SolvateTest.cs_cp_p_Works (12 ms) 53: [ RUN ] SolvateTest.shell_Works 53: Reading solute configuration 53: Reading solvent configuration @@ -126639,7 +126604,7 @@ 53: Processing topology 53: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 53: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -53: [ OK ] SolvateTest.update_Topology_Works (44 ms) +53: [ OK ] SolvateTest.update_Topology_Works (45 ms) 53: [ RUN ] SolvateTest.cs_pdb_big_box_Works 53: Reading solvent configuration 53: @@ -126681,7 +126646,7 @@ 53: Number of solvent molecules: 221 53: 53: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -53: [----------] 6 tests from SolvateTest (81 ms total) +53: [----------] 6 tests from SolvateTest (85 ms total) 53: 53: [----------] 1 test from TopDirTests 53: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -126989,23 +126954,23 @@ 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (2 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 53: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -53: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) +53: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (2 ms) +53: [----------] 16 tests from CorrectVelocity/MaxwellTest (13 ms total) 53: 53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 -53: Setting the LD random seed to 2122306551 +53: Setting the LD random seed to -276833841 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 -53: Setting the LD random seed to -544215298 +53: Setting the LD random seed to -671285257 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/1 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 53: Ignoring obsolete mdp entry 'title' @@ -127028,7 +126993,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1145160707 +53: Setting the LD random seed to -341353488 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127036,7 +127001,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -545311732 +53: Setting gen_seed to -537163353 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127074,7 +127039,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -1094799905 +53: Setting the LD random seed to -1652574273 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127082,7 +127047,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -134481985 +53: Setting gen_seed to 1979694575 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127098,7 +127063,7 @@ 53: Note that mdrun will redetermine rlist based on the actual pair-list setup 53: 53: This run will generate roughly 0 Mb of data -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (5 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127120,7 +127085,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -293911659 +53: Setting the LD random seed to -541134873 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127128,7 +127093,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2046729215 +53: Setting gen_seed to -1087504385 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127166,7 +127131,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -302007646 +53: Setting the LD random seed to -14680375 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127174,7 +127139,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2138177519 +53: Setting gen_seed to 1071545336 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127192,10 +127157,10 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (5 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 -53: Setting the LD random seed to -135530516 -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (11 ms) +53: Setting the LD random seed to 1135203323 +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 -53: Setting the LD random seed to -1611672997 +53: Setting the LD random seed to 1874581374 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127203,15 +127168,15 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -67895339 +53: Setting gen_seed to -318799922 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (12 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 (14 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 -53: Setting the LD random seed to -108358 +53: Setting the LD random seed to -1694498881 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/8 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 -53: Setting the LD random seed to -1744833413 +53: Setting the LD random seed to -134348809 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127219,12 +127184,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -34210337 +53: Setting gen_seed to 2147467071 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (12 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/9 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 -53: Setting the LD random seed to -84215969 +53: Setting the LD random seed to -808075777 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127232,12 +127197,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -4390921 +53: Setting gen_seed to -142610449 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/10 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 -53: Setting the LD random seed to -274895013 +53: Setting the LD random seed to -102896141 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127245,12 +127210,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -268575398 +53: Setting gen_seed to -1410947729 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/11 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 -53: Setting the LD random seed to -1879101441 +53: Setting the LD random seed to -16941062 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127258,12 +127223,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 2011156470 +53: Setting gen_seed to -285298745 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/12 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 -53: Setting the LD random seed to -220215429 +53: Setting the LD random seed to -537396993 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127271,12 +127236,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1574876955 +53: Setting gen_seed to 2126469503 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/13 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 -53: Setting the LD random seed to -1263608370 +53: Setting the LD random seed to -136896642 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127284,12 +127249,12 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -570818660 +53: Setting gen_seed to -806952206 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (7 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/14 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 -53: Setting the LD random seed to -155189442 +53: Setting the LD random seed to -807505921 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127297,10 +127262,10 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -952894278 +53: Setting gen_seed to -1127792834 53: 53: Velocities were taken from a Maxwell distribution at 300 K -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (11 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/15 (8 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127322,7 +127287,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 2013247479 +53: Setting the LD random seed to 1609301503 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127330,7 +127295,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to 1868201978 +53: Setting gen_seed to 2078260927 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127368,7 +127333,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to 805238773 +53: Setting the LD random seed to -9978499 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127376,7 +127341,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -13708385 +53: Setting gen_seed to -67159084 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127394,14 +127359,14 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 -53: Setting the LD random seed to 2075131329 +53: Setting the LD random seed to -20989985 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (11 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 -53: Setting the LD random seed to -1348095233 +53: Setting the LD random seed to 1717957017 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127409,7 +127374,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -16937565 +53: Setting gen_seed to 1925627375 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127427,12 +127392,12 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 (12 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 -53: Setting the LD random seed to -872480771 +53: Setting the LD random seed to 1577041310 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations -53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (6 ms) +53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/20 (10 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 53: Ignoring obsolete mdp entry 'title' 53: Generating 1-4 interactions: fudge = 0.5 @@ -127454,7 +127419,7 @@ 53: 53: 53: There were 2 NOTEs -53: Setting the LD random seed to -11289601 +53: Setting the LD random seed to 2070478805 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: @@ -127462,7 +127427,7 @@ 53: 53: Excluding 0 bonded neighbours molecule type 'A' 53: -53: Setting gen_seed to -69314242 +53: Setting gen_seed to -134225953 53: 53: Velocities were taken from a Maxwell distribution at 300 K 53: Analysing residue names: @@ -127480,16 +127445,16 @@ 53: This run will generate roughly 0 Mb of data 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (6 ms) 53: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 -53: Setting the LD random seed to -574636433 +53: Setting the LD random seed to -2181769 53: 53: Generated 3 of the 3 non-bonded parameter combinations 53: 53: Generated 3 of the 3 1-4 parameter combinations 53: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (11 ms) -53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (218 ms total) +53: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (231 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 215 tests from 15 test suites ran. (874 ms total) +53: [==========] 215 tests from 15 test suites ran. (1005 ms total) 53: [ PASSED ] 175 tests. 53: [ SKIPPED ] 40 tests, listed below: 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -127532,7 +127497,7 @@ 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 53: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -53/92 Test #53: GmxPreprocessTests ........................ Passed 0.91 sec +53/92 Test #53: GmxPreprocessTests ........................ Passed 1.03 sec test 54 Start 54: Pdb2gmx1Test @@ -127621,7 +127586,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (37 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127704,7 +127669,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (30 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127783,7 +127748,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127864,7 +127829,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -127947,7 +127912,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128030,7 +127995,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128368,7 +128333,7 @@ 54: The Oplsaa force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -128857,7 +128822,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129195,7 +129160,7 @@ 54: The Oplsaa force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129601,7 +129566,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129684,7 +129649,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -129770,7 +129735,7 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 54: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 54: All occupancies are one @@ -130022,13 +129987,13 @@ 54: The Oplsaa force field and the tip5p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) -54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (729 ms total) +54: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +54: [----------] 30 tests from Oplsaa/Pdb2gmxTest (753 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 30 tests from 1 test suite ran. (729 ms total) +54: [==========] 30 tests from 1 test suite ran. (753 ms total) 54: [ PASSED ] 30 tests. -54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.75 sec +54/92 Test #54: Pdb2gmx1Test .............................. Passed 0.77 sec test 55 Start 55: Pdb2gmx2Test @@ -130253,7 +130218,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (39 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130472,7 +130437,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130687,7 +130652,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -130904,7 +130869,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131123,7 +131088,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -131342,7 +131307,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132002,7 +131967,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132224,7 +132189,7 @@ 55: The Gromos43a1 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132440,7 +132405,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -132874,7 +132839,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133310,7 +133275,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (34 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -133751,7 +133716,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134189,7 +134154,7 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 55: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 55: All occupancies are one @@ -134411,8 +134376,8 @@ 55: The Gromos43a1 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) -55: [----------] 20 tests from G43a1/Pdb2gmxTest (442 ms total) +55: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [----------] 20 tests from G43a1/Pdb2gmxTest (491 ms total) 55: 55: [----------] 20 tests from G53a6/Pdb2gmxTest 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -135321,7 +135286,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135550,7 +135515,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -135779,7 +135744,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136011,7 +135976,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136701,7 +136666,7 @@ 55: The Gromos53a6 force field and the spc water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -136927,7 +136892,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137156,7 +137121,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137381,7 +137346,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -137837,7 +137802,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (36 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138298,7 +138263,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138526,7 +138491,7 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 55: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 55: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 55: All occupancies are one @@ -138988,13 +138953,13 @@ 55: The Gromos53a6 force field and the spce water model are used. 55: 55: --------- ETON ESAELP ------------ -55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) -55: [----------] 20 tests from G53a6/Pdb2gmxTest (475 ms total) +55: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +55: [----------] 20 tests from G53a6/Pdb2gmxTest (488 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 40 tests from 2 test suites ran. (917 ms total) +55: [==========] 40 tests from 2 test suites ran. (980 ms total) 55: [ PASSED ] 40 tests. -55/92 Test #55: Pdb2gmx2Test .............................. Passed 0.93 sec +55/92 Test #55: Pdb2gmx2Test .............................. Passed 1.00 sec test 56 Start 56: Pdb2gmx3Test @@ -139094,7 +139059,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (52 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (29 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139188,7 +139153,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (32 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139278,7 +139243,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (33 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139370,7 +139335,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (33 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139464,7 +139429,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (101 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139558,7 +139523,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139655,7 +139620,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (36 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139748,7 +139713,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (55 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139843,7 +139808,7 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) 56: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -139940,8 +139905,8 @@ 56: The Amber99sb-ildn force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) -56: [----------] 10 tests from Amber/Pdb2gmxTest (344 ms total) +56: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) +56: [----------] 10 tests from Amber/Pdb2gmxTest (435 ms total) 56: 56: [----------] 1 test from AmberTip4p/Pdb2gmxTest 56: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -140019,8 +139984,8 @@ 56: The Amber99sb-ildn force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (9 ms) -56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (9 ms total) +56: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) +56: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 56: 56: [----------] 12 tests from Charmm/Pdb2gmxTest 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -140120,7 +140085,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140221,7 +140186,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140318,7 +140283,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140417,7 +140382,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140518,7 +140483,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140605,7 +140570,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140706,7 +140671,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140810,7 +140775,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -140910,7 +140875,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 56: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141207,7 +141172,7 @@ 56: 56: --------- ETON ESAELP ------------ 56: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) -56: [----------] 12 tests from Charmm/Pdb2gmxTest (288 ms total) +56: [----------] 12 tests from Charmm/Pdb2gmxTest (322 ms total) 56: 56: [----------] 8 tests from ChainSep/Pdb2gmxTest 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -141321,7 +141286,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141515,7 +141480,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (17 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (16 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141627,7 +141592,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141821,7 +141786,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -141939,7 +141904,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142177,7 +142142,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142283,7 +142248,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (19 ms) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 56: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142434,8 +142399,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) -56: [----------] 8 tests from ChainSep/Pdb2gmxTest (150 ms total) +56: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (15 ms) +56: [----------] 8 tests from ChainSep/Pdb2gmxTest (146 ms total) 56: 56: [----------] 4 tests from ChainChanges/Pdb2gmxTest 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -142721,7 +142686,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -142863,7 +142828,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) 56: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143005,8 +142970,8 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) -56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total) +56: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (11 ms) +56: [----------] 4 tests from ChainChanges/Pdb2gmxTest (47 ms total) 56: 56: [----------] 4 tests from Cyclic/Pdb2gmxTest 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -143263,7 +143228,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (183 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (173 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143350,7 +143315,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143530,7 +143495,7 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (279 ms) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (274 ms) 56: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -143617,13 +143582,13 @@ 56: The Charmm27 force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) -56: [----------] 4 tests from Cyclic/Pdb2gmxTest (555 ms total) +56: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (45 ms) +56: [----------] 4 tests from Cyclic/Pdb2gmxTest (541 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 39 tests from 6 test suites ran. (1399 ms total) +56: [==========] 39 tests from 6 test suites ran. (1504 ms total) 56: [ PASSED ] 39 tests. -56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.42 sec +56/92 Test #56: Pdb2gmx3Test .............................. Passed 1.52 sec test 57 Start 57: CorrelationsTest @@ -143634,49 +143599,49 @@ 57: [----------] Global test environment set-up. 57: [----------] 10 tests from AutocorrTest 57: [ RUN ] AutocorrTest.EacNormal -57: [ OK ] AutocorrTest.EacNormal (14 ms) +57: [ OK ] AutocorrTest.EacNormal (8 ms) 57: [ RUN ] AutocorrTest.EacNoNormalize -57: [ OK ] AutocorrTest.EacNoNormalize (4 ms) +57: [ OK ] AutocorrTest.EacNoNormalize (7 ms) 57: [ RUN ] AutocorrTest.EacCos -57: [ OK ] AutocorrTest.EacCos (14 ms) +57: [ OK ] AutocorrTest.EacCos (11 ms) 57: [ RUN ] AutocorrTest.EacVector -57: [ OK ] AutocorrTest.EacVector (16 ms) +57: [ OK ] AutocorrTest.EacVector (18 ms) 57: [ RUN ] AutocorrTest.EacRcross 57: [ OK ] AutocorrTest.EacRcross (1 ms) 57: [ RUN ] AutocorrTest.EacP0 -57: [ OK ] AutocorrTest.EacP0 (18 ms) +57: [ OK ] AutocorrTest.EacP0 (15 ms) 57: [ RUN ] AutocorrTest.EacP1 -57: [ OK ] AutocorrTest.EacP1 (17 ms) +57: [ OK ] AutocorrTest.EacP1 (14 ms) 57: [ RUN ] AutocorrTest.EacP2 -57: [ OK ] AutocorrTest.EacP2 (36 ms) +57: [ OK ] AutocorrTest.EacP2 (33 ms) 57: [ RUN ] AutocorrTest.EacP3 -57: [ OK ] AutocorrTest.EacP3 (4 ms) +57: [ OK ] AutocorrTest.EacP3 (3 ms) 57: [ RUN ] AutocorrTest.EacP4 -57: [ OK ] AutocorrTest.EacP4 (18 ms) -57: [----------] 10 tests from AutocorrTest (151 ms total) +57: [ OK ] AutocorrTest.EacP4 (15 ms) +57: [----------] 10 tests from AutocorrTest (130 ms total) 57: 57: [----------] 10 tests from ExpfitTest 57: [ RUN ] ExpfitTest.EffnEXP1 -57: [ OK ] ExpfitTest.EffnEXP1 (0 ms) +57: [ OK ] ExpfitTest.EffnEXP1 (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP2 57: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 57: [ RUN ] ExpfitTest.EffnEXPEXP -57: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) +57: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) 57: [ RUN ] ExpfitTest.EffnEXP5 -57: [ OK ] ExpfitTest.EffnEXP5 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP5 (3 ms) 57: [ RUN ] ExpfitTest.EffnEXP7 -57: [ OK ] ExpfitTest.EffnEXP7 (1 ms) +57: [ OK ] ExpfitTest.EffnEXP7 (2 ms) 57: [ RUN ] ExpfitTest.EffnEXP9 -57: [ OK ] ExpfitTest.EffnEXP9 (5 ms) +57: [ OK ] ExpfitTest.EffnEXP9 (11 ms) 57: [ RUN ] ExpfitTest.EffnERF 57: [ OK ] ExpfitTest.EffnERF (1 ms) 57: [ RUN ] ExpfitTest.EffnERREST 57: [ OK ] ExpfitTest.EffnERREST (1 ms) 57: [ RUN ] ExpfitTest.EffnVAC -57: [ OK ] ExpfitTest.EffnVAC (3 ms) +57: [ OK ] ExpfitTest.EffnVAC (5 ms) 57: [ RUN ] ExpfitTest.EffnPRES -57: [ OK ] ExpfitTest.EffnPRES (6 ms) -57: [----------] 10 tests from ExpfitTest (22 ms total) +57: [ OK ] ExpfitTest.EffnPRES (9 ms) +57: [----------] 10 tests from ExpfitTest (38 ms total) 57: 57: [----------] 1 test from ManyAutocorrelationTest 57: [ RUN ] ManyAutocorrelationTest.Empty @@ -143684,7 +143649,7 @@ 57: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 21 tests from 3 test suites ran. (175 ms total) +57: [==========] 21 tests from 3 test suites ran. (173 ms total) 57: [ PASSED ] 21 tests. 57/92 Test #57: CorrelationsTest .......................... Passed 0.19 sec test 58 @@ -143702,11 +143667,11 @@ 58: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 58: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 58: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) -58: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) +58: [----------] 3 tests from AnalysisDataInitializationTest (1 ms total) 58: 58: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = gmx::test::(anonymous namespace)::SimpleInputData 58: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) +58: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (1 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 58: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 58: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly @@ -143778,7 +143743,7 @@ 58: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 58: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 58: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -58: [----------] 8 tests from AnalysisDataCommonTest/3 (4 ms total) +58: [----------] 8 tests from AnalysisDataCommonTest/3 (3 ms total) 58: 58: [----------] 4 tests from AnalysisArrayDataTest 58: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -143793,18 +143758,18 @@ 58: 58: [----------] 6 tests from AverageModuleTest 58: [ RUN ] AverageModuleTest.BasicTest -58: [ OK ] AverageModuleTest.BasicTest (0 ms) +58: [ OK ] AverageModuleTest.BasicTest (1 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipointData 58: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 58: [ RUN ] AverageModuleTest.HandlesMultipleDataSets 58: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 58: [ RUN ] AverageModuleTest.HandlesDataSetAveraging -58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (1 ms) +58: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeXAxis 58: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 58: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -58: [----------] 6 tests from AverageModuleTest (4 ms total) +58: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (1 ms) +58: [----------] 6 tests from AverageModuleTest (6 ms total) 58: 58: [----------] 2 tests from FrameAverageModuleTest 58: [ RUN ] FrameAverageModuleTest.BasicTest @@ -143832,10 +143797,10 @@ 58: 58: [----------] 2 tests from SimpleHistogramModuleTest 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (1 ms) +58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 58: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 58: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -58: [----------] 2 tests from SimpleHistogramModuleTest (2 ms total) +58: [----------] 2 tests from SimpleHistogramModuleTest (1 ms total) 58: 58: [----------] 3 tests from WeightedHistogramModuleTest 58: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -143857,7 +143822,7 @@ 58: 58: [----------] 4 tests from AbstractAverageHistogramTest 58: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -58: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) +58: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 58: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 58: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth @@ -143868,15 +143833,15 @@ 58: 58: [----------] 3 tests from LifetimeModuleTest 58: [ RUN ] LifetimeModuleTest.BasicTest -58: [ OK ] LifetimeModuleTest.BasicTest (0 ms) +58: [ OK ] LifetimeModuleTest.BasicTest (1 ms) 58: [ RUN ] LifetimeModuleTest.CumulativeTest 58: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 58: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 58: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -58: [----------] 3 tests from LifetimeModuleTest (1 ms total) +58: [----------] 3 tests from LifetimeModuleTest (2 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 69 tests from 14 test suites ran. (34 ms total) +58: [==========] 69 tests from 14 test suites ran. (38 ms total) 58: [ PASSED ] 69 tests. 58/92 Test #58: AnalysisDataUnitTests ..................... Passed 0.06 sec test 59 @@ -143899,8 +143864,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (5 ms) -59: [----------] 1 test from OutputSelectorDeathTest (5 ms total) +59: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (4 ms) +59: [----------] 1 test from OutputSelectorDeathTest (4 ms total) 59: 59: [----------] 5 tests from TrajectoryFrameWriterTest 59: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -143914,7 +143879,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) +59: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (3 ms) 59: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -143963,7 +143928,7 @@ 59: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (4 ms) 59: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 59: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -59: [----------] 5 tests from TrajectoryFrameWriterTest (12 ms total) +59: [----------] 5 tests from TrajectoryFrameWriterTest (13 ms total) 59: 59: [----------] 5 tests from OutputAdapterContainer 59: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -144012,7 +143977,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) +59: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 59: [ RUN ] SetAtomsTest.AddsNewAtoms 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144024,7 +143989,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) +59: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144036,7 +144001,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (2 ms) +59: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 59: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144048,7 +144013,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) +59: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 59: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144060,8 +144025,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) -59: [----------] 5 tests from SetAtomsTest (11 ms total) +59: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) +59: [----------] 5 tests from SetAtomsTest (7 ms total) 59: 59: [----------] 2 tests from SetBothTimeTest 59: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -144094,7 +144059,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144106,7 +144071,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144118,7 +144083,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144130,7 +144095,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144142,7 +144107,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) +59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 59: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144155,7 +144120,7 @@ 59: using another file format for your input. 59: 59: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (14 ms total) +59: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -144169,7 +144134,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 59: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144193,8 +144158,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) -59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (6 ms total) +59: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) +59: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -144227,7 +144192,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (4 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144249,7 +144214,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144271,7 +144236,7 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 59: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 59: 59: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -144293,8 +144258,8 @@ 59: be removed in a future GROMACS version. Please, consider 59: using another file format for your input. 59: -59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) -59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (15 ms total) +59: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +59: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (10 ms total) 59: 59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 59: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -144333,7 +144298,7 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) -59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (4 ms total) +59: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 59: 59: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 59: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -144469,12 +144434,12 @@ 59: using another file format for your input. 59: 59: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) -59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (5 ms total) +59: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 67 tests from 20 test suites ran. (81 ms total) +59: [==========] 67 tests from 20 test suites ran. (63 ms total) 59: [ PASSED ] 67 tests. -59/92 Test #59: CoordinateIOTests ......................... Passed 0.10 sec +59/92 Test #59: CoordinateIOTests ......................... Passed 0.09 sec test 60 Start 60: TrajectoryAnalysisUnitTests @@ -144496,7 +144461,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) +60: [ OK ] AngleModuleTest.ComputesSimpleAngles (7 ms) 60: [ RUN ] AngleModuleTest.ComputesDihedrals 60: Analyzed topology coordinates 60: @@ -144548,7 +144513,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (3 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 60: Analyzed topology coordinates 60: @@ -144561,7 +144526,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (3 ms) 60: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 60: Reading frames from gro file 'Test system for different angles', 33 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -144589,7 +144554,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.ComputesMultipleAngles (2 ms) +60: [ OK ] AngleModuleTest.ComputesMultipleAngles (3 ms) 60: [ RUN ] AngleModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144602,7 +144567,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] AngleModuleTest.HandlesDynamicSelections (2 ms) +60: [ OK ] AngleModuleTest.HandlesDynamicSelections (3 ms) 60: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 60: Analyzed topology coordinates 60: @@ -144629,7 +144594,7 @@ 60: using another file format for your input. 60: 60: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) -60: [----------] 11 tests from AngleModuleTest (30 ms total) +60: [----------] 11 tests from AngleModuleTest (38 ms total) 60: 60: [----------] 5 tests from ClustsizeTest 60: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -144640,7 +144605,7 @@ 60: Total number of atoms in clusters = 24 60: cmid: 2, cmax: 4, max_size: 6 60: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) +60: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (2 ms) 60: [ RUN ] ClustsizeTest.NoMolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 60: There is one group in the index @@ -144658,7 +144623,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) +60: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (3 ms) 60: [ RUN ] ClustsizeTest.MolShortCutoff 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144667,7 +144632,7 @@ 60: Total number of atoms in clusters = 8 60: cmid: 1, cmax: 6, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +60: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 ms) 60: [ RUN ] ClustsizeTest.MolCSize 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144676,8 +144641,8 @@ 60: Total number of atoms in clusters = 8 60: cmid: 2, cmax: 4, max_size: 2 60: 50%100%cmid: 2, cmax: 6, max_size: 2 -60: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -60: [----------] 5 tests from ClustsizeTest (8 ms total) +60: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) +60: [----------] 5 tests from ClustsizeTest (12 ms total) 60: 60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -144696,7 +144661,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) +60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 60: Reading frames from gro file 'Test system', 8 atoms. 60: Reading frame 0 time 0.000 @@ -144712,7 +144677,7 @@ 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) 60: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 60: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (4 ms total) +60: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (7 ms total) 60: 60: [----------] 4 tests from ConvertTrjModuleTest 60: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -144720,13 +144685,13 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (8 ms) +60: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (11 ms) 60: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (7 ms) +60: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (9 ms) 60: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -144741,7 +144706,7 @@ 60: Reading frame 1 time 0.000 Last frame 1 time 0.000 60: Analyzed 2 frames, last time 0.000 60: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -60: [----------] 4 tests from ConvertTrjModuleTest (18 ms total) +60: [----------] 4 tests from ConvertTrjModuleTest (23 ms total) 60: 60: [----------] 6 tests from DistanceModuleTest 60: [ RUN ] DistanceModuleTest.ComputesDistances @@ -144760,7 +144725,7 @@ 60: Number of samples: 5 60: Average distance: 1.43246 nm 60: Standard deviation: 0.96700 nm -60: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) +60: [ OK ] DistanceModuleTest.ComputesDistances (3 ms) 60: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 60: Analyzed topology coordinates 60: @@ -144781,7 +144746,7 @@ 60: Number of samples: 4 60: Average distance: 1.81066 nm 60: Standard deviation: 0.79289 nm -60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) +60: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 60: Analyzed topology coordinates 60: @@ -144798,7 +144763,7 @@ 60: Number of samples: 3 60: Average distance: 1.72076 nm 60: Standard deviation: 1.24839 nm -60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) +60: [ OK ] DistanceModuleTest.HandlesDynamicSelections (2 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 60: Analyzed topology coordinates 60: @@ -144815,7 +144780,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (6 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 60: Analyzed topology coordinates 60: @@ -144832,7 +144797,7 @@ 60: Number of samples: 2 60: Average distance: 1.00000 nm 60: Standard deviation: 0.00000 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (6 ms) 60: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 60: Analyzed topology coordinates 60: @@ -144849,8 +144814,8 @@ 60: Number of samples: 10 60: Average distance: 1.82913 nm 60: Standard deviation: 0.78478 nm -60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) -60: [----------] 6 tests from DistanceModuleTest (20 ms total) +60: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (6 ms) +60: [----------] 6 tests from DistanceModuleTest (29 ms total) 60: 60: [----------] 2 tests from ExtractClusterModuleTest 60: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -144864,7 +144829,7 @@ 60: Analyzed 26 frames, last time 0.050 60: There are 8 clusters containing 26 structures, highest framenr is 25 60: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -60: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) +60: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 60: 60: [----------] 2 tests from FreeVolumeModuleTest 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -144933,7 +144898,7 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 60: Fractional free volume 0.194 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (45 ms) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (59 ms) 60: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -144990,8 +144955,8 @@ 60: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 60: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 60: Fractional free volume 0.200 +/- 0.000 -60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (42 ms) -60: [----------] 2 tests from FreeVolumeModuleTest (88 ms total) +60: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (43 ms) +60: [----------] 2 tests from FreeVolumeModuleTest (102 ms total) 60: 60: [----------] 13 tests from MsdModuleTest 60: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -145007,7 +144972,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) +60: [ OK ] MsdModuleTest.threeDimensionalDiffusion (2 ms) 60: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 60: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 60: Analyzed 10 frames, last time 9.000 @@ -145089,7 +145054,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -805411201 +60: Setting the LD random seed to -105120003 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145158,7 +145123,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 60: Analyzed 21 frames, last time 2.000 -60: Setting the LD random seed to -1082246153 +60: Setting the LD random seed to -1611141321 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145187,7 +145152,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (13 ms) +60: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (15 ms) 60: [ RUN ] MsdModuleTest.trestartLessThanDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -145223,7 +145188,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2128476444 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -139232771 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145290,7 +145255,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -33702658 +60: Setting the LD random seed to -406810897 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145319,7 +145284,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDt (12 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) 60: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -145355,7 +145320,7 @@ 60: There were 5 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2095830779 +60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 700448766 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145384,7 +145349,7 @@ 60: Note that mdrun will redetermine rlist based on the actual pair-list setup 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (11 ms) +60: [ OK ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt (10 ms) 60: [ RUN ] MsdModuleTest.molTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -145422,7 +145387,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to 1954446663 +60: Setting the LD random seed to -211354639 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145491,7 +145456,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1761674417 +60: Setting the LD random seed to -1279795476 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145560,7 +145525,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -1963458739 +60: Setting the LD random seed to 1872230527 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145632,7 +145597,7 @@ 60: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 60: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 60: Analyzed 21 frames, last time 40.000 -60: Setting the LD random seed to -288366865 +60: Setting the LD random seed to -2393607 60: 60: Generated 2145 of the 2145 non-bonded parameter combinations 60: @@ -145662,7 +145627,7 @@ 60: 60: This run will generate roughly 0 Mb of data 60: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) -60: [----------] 13 tests from MsdModuleTest (120 ms total) +60: [----------] 13 tests from MsdModuleTest (123 ms total) 60: 60: [----------] 9 tests from PairDistanceModuleTest 60: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -145729,7 +145694,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (0 ms) 60: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 60: Analyzed topology coordinates 60: @@ -145755,7 +145720,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) +60: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (0 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 60: Analyzed topology coordinates 60: @@ -145768,7 +145733,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) +60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) 60: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 60: Analyzed topology coordinates 60: @@ -145782,7 +145747,7 @@ 60: using another file format for your input. 60: 60: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (0 ms) -60: [----------] 9 tests from PairDistanceModuleTest (9 ms total) +60: [----------] 9 tests from PairDistanceModuleTest (10 ms total) 60: 60: [----------] 5 tests from RdfModuleTest 60: [ RUN ] RdfModuleTest.BasicTest @@ -145797,12 +145762,12 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.BasicTest (10 ms) +60: [ OK ] RdfModuleTest.BasicTest (12 ms) 60: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 60: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 60: Reading frame 0 time 0.000 Last frame 0 time 0.000 60: Analyzed 1 frames, last time 0.000 -60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) +60: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 60: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 60: Analyzed topology coordinates 60: @@ -145815,7 +145780,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (10 ms) +60: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 60: [ RUN ] RdfModuleTest.CalculatesSurf 60: Analyzed topology coordinates 60: @@ -145841,8 +145806,8 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] RdfModuleTest.CalculatesXY (11 ms) -60: [----------] 5 tests from RdfModuleTest (46 ms total) +60: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +60: [----------] 5 tests from RdfModuleTest (55 ms total) 60: 60: [----------] 5 tests from SasaModuleTest 60: [ RUN ] SasaModuleTest.BasicTest @@ -145888,7 +145853,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.BasicTest (4 ms) +60: [ OK ] SasaModuleTest.BasicTest (6 ms) 60: [ RUN ] SasaModuleTest.HandlesSelectedResidues 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -145932,7 +145897,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) +60: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 60: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146020,7 +145985,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Analyzed topology coordinates -60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) +60: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 60: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 60: 60: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -146065,7 +146030,7 @@ 60: 60: Analyzed topology coordinates 60: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -60: [----------] 5 tests from SasaModuleTest (17 ms total) +60: [----------] 5 tests from SasaModuleTest (20 ms total) 60: 60: [----------] 8 tests from SelectModuleTest 60: [ RUN ] SelectModuleTest.BasicTest @@ -146082,7 +146047,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.BasicTest (1 ms) +60: [ OK ] SelectModuleTest.BasicTest (3 ms) 60: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 60: Reading frames from gro file 'Test system', 15 atoms. 60: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -146155,7 +146120,7 @@ 60: be removed in a future GROMACS version. Please, consider 60: using another file format for your input. 60: -60: [ OK ] SelectModuleTest.NormalizesSizes (0 ms) +60: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 60: [ RUN ] SelectModuleTest.WritesResidueNumbers 60: Analyzed topology coordinates 60: @@ -146182,7 +146147,7 @@ 60: using another file format for your input. 60: 60: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -60: [----------] 8 tests from SelectModuleTest (10 ms total) +60: [----------] 8 tests from SelectModuleTest (12 ms total) 60: 60: [----------] 10 tests from SurfaceAreaTest 60: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -146205,7 +146170,7 @@ 60: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 60: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 60: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -60: [----------] 10 tests from SurfaceAreaTest (4 ms total) +60: [----------] 10 tests from SurfaceAreaTest (5 ms total) 60: 60: [----------] 4 tests from TopologyInformation 60: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -146267,7 +146232,7 @@ 60: There were 4 NOTEs 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -60: Setting the LD random seed to 1574830063 +60: Setting the LD random seed to -820110614 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -146281,8 +146246,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (224 ms) -60: [----------] 4 tests from TopologyInformation (225 ms total) +60: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (266 ms) +60: [----------] 4 tests from TopologyInformation (268 ms total) 60: 60: [----------] 4 tests from TrajectoryModuleTest 60: [ RUN ] TrajectoryModuleTest.BasicTest @@ -146398,7 +146363,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (11 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (13 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 60: Last frame 0 time 0.000 @@ -149929,7 +149894,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150457,7 +150422,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (10 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (11 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 60: Last frame 0 time 0.000 @@ -150622,7 +150587,7 @@ 60: DOI: 10.1021/acs.jcim.3c01344 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (8 ms) +60: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) 60: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 60: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 60: Last frame 0 time 500.000 @@ -152702,7 +152667,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) -60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1943 ms total) +60: [----------] 192 tests from MoleculeTests/DsspModuleTest (1962 ms total) 60: 60: [----------] 3 tests from GyrateTests/GyrateModuleTest 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -152710,7 +152675,7 @@ 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 -60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) +60: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 60: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152723,7 +152688,7 @@ 60: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 60: Analyzed 2 frames, last time 10.000 60: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) -60: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) +60: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 60: 60: [----------] 96 tests from HBondTests/HbondModuleTest 60: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -152743,7 +152708,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/0 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/1 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152761,7 +152726,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/2 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152779,7 +152744,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/2 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/3 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152797,7 +152762,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/3 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/4 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152815,7 +152780,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/4 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/5 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152833,7 +152798,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/5 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/6 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152887,7 +152852,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/8 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/9 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152959,7 +152924,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/12 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/12 (8 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/13 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -152995,7 +152960,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/15 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153013,7 +152978,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/16 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153031,7 +152996,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/16 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/16 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/17 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153049,7 +153014,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/17 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/17 (7 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/18 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153067,7 +153032,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/18 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/19 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153085,7 +153050,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/19 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/20 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153103,7 +153068,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/20 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/20 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/21 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153121,7 +153086,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/21 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/21 (11 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/22 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153139,7 +153104,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/22 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/23 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153157,7 +153122,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/23 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/24 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153175,7 +153140,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/24 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/24 (19 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/25 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153193,7 +153158,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/25 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/25 (19 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/26 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153211,7 +153176,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/26 (18 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/27 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153229,7 +153194,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/27 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/28 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153247,7 +153212,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/28 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/28 (16 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/29 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153265,7 +153230,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/29 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/29 (12 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/30 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153283,7 +153248,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/30 (10 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/31 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153301,7 +153266,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/31 (9 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/32 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153320,7 +153285,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/32 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/32 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/33 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153339,7 +153304,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/33 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/33 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/34 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153358,7 +153323,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/34 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/34 (87 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/35 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153377,7 +153342,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/35 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/35 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/36 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153396,7 +153361,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/36 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/36 (45 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/37 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153434,7 +153399,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/38 (50 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/39 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153453,7 +153418,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/39 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/39 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/40 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153472,7 +153437,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/40 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/40 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/41 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153491,7 +153456,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/41 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/41 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/42 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153510,7 +153475,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/42 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/42 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/43 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153529,7 +153494,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/43 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/43 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/44 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153548,7 +153513,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/44 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/44 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/45 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153567,7 +153532,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/45 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/45 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/46 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153586,7 +153551,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/46 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/46 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/47 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153605,7 +153570,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/47 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/47 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/48 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153625,7 +153590,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/48 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/48 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/49 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153645,7 +153610,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/49 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/49 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/50 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153665,7 +153630,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/50 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/50 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/51 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153685,7 +153650,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/51 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/51 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/52 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153705,7 +153670,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/52 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/52 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/53 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153725,7 +153690,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/53 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/53 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/54 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153745,7 +153710,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/54 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/54 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/55 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153765,7 +153730,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/55 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/56 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153825,7 +153790,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/58 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/58 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/59 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153845,7 +153810,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/59 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/59 (48 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/60 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153865,7 +153830,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/60 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/60 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/61 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153885,7 +153850,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/61 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/61 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/62 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153905,7 +153870,7 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: Merging hbonds with Acceptor and Donor swapped -60: [ OK ] HBondTests/HbondModuleTest.Works/62 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/62 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/63 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153943,7 +153908,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/64 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/64 (41 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/65 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153979,7 +153944,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/66 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/66 (39 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/67 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -153997,7 +153962,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/67 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/67 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/68 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154015,7 +153980,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/68 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/68 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/69 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154033,7 +153998,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/69 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/69 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/70 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154051,7 +154016,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/70 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/70 (36 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/71 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154069,7 +154034,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/71 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/71 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/72 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154087,7 +154052,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/72 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/72 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/73 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154105,7 +154070,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/73 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/73 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/74 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154123,7 +154088,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/74 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/74 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/75 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154159,7 +154124,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/76 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/76 (54 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/77 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154177,7 +154142,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/77 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/77 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/78 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154195,7 +154160,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/78 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/78 (37 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/79 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154213,7 +154178,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/79 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/79 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/80 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154231,7 +154196,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/80 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/80 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/81 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154249,7 +154214,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/81 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/81 (38 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/82 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154267,7 +154232,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/82 (35 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/82 (43 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/83 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154285,7 +154250,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/83 (34 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/83 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/84 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154303,7 +154268,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/84 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/84 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/85 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154321,7 +154286,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/85 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/85 (44 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/86 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154339,7 +154304,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/86 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/86 (43 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/87 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154357,7 +154322,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/87 (36 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/87 (45 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/88 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154375,7 +154340,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/88 (38 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/88 (40 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/89 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154393,7 +154358,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/89 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/89 (46 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/90 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154429,7 +154394,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/91 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/91 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/92 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154447,7 +154412,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/92 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/92 (45 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/93 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154465,7 +154430,7 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/93 (37 ms) +60: [ OK ] HBondTests/HbondModuleTest.Works/93 (42 ms) 60: [ RUN ] HBondTests/HbondModuleTest.Works/94 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -154501,8 +154466,8 @@ 60: DOI: 10.1021/acs.jcim.3c02087 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] HBondTests/HbondModuleTest.Works/95 (38 ms) -60: [----------] 96 tests from HBondTests/HbondModuleTest (2896 ms total) +60: [ OK ] HBondTests/HbondModuleTest.Works/95 (43 ms) +60: [----------] 96 tests from HBondTests/HbondModuleTest (3369 ms total) 60: 60: [----------] 4 tests from MoleculeTests/ScatteringModule 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -154528,7 +154493,7 @@ 60: DOI: 10.1134/S1027451013060372 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154560,7 +154525,7 @@ 60: DOI: 10.1107/S0567739468000550 60: -------- -------- --- Thank You --- -------- -------- 60: -60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (159 ms) +60: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (161 ms) 60: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 60: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 60: Last frame 0 time 0.000 @@ -154617,12 +154582,12 @@ 60: -------- -------- --- Thank You --- -------- -------- 60: 60: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) -60: [----------] 4 tests from MoleculeTests/ScatteringModule (209 ms total) +60: [----------] 4 tests from MoleculeTests/ScatteringModule (213 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 393 tests from 21 test suites ran. (5675 ms total) +60: [==========] 393 tests from 21 test suites ran. (6277 ms total) 60: [ PASSED ] 393 tests. -60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 5.71 sec +60/92 Test #60: TrajectoryAnalysisUnitTests ............... Passed 6.31 sec test 61 Start 61: EnergyAnalysisUnitTests @@ -154647,8 +154612,8 @@ 61: 61: 61: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -61: [ OK ] DhdlTest.ExtractDhdl (11 ms) -61: [----------] 1 test from DhdlTest (12 ms total) +61: [ OK ] DhdlTest.ExtractDhdl (7 ms) +61: [----------] 1 test from DhdlTest (7 ms total) 61: 61: [----------] 1 test from OriresTest 61: [ RUN ] OriresTest.ExtractOrires @@ -154659,8 +154624,8 @@ 61: End your selection with 0 61: Selecting all 7 orientation restraints 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -61: [ OK ] OriresTest.ExtractOrires (14 ms) -61: [----------] 1 test from OriresTest (14 ms total) +61: [ OK ] OriresTest.ExtractOrires (7 ms) +61: [----------] 1 test from OriresTest (7 ms total) 61: 61: [----------] 5 tests from EnergyTest 61: [ RUN ] EnergyTest.ExtractEnergy @@ -154691,7 +154656,7 @@ 61: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -61: [ OK ] EnergyTest.ExtractEnergy (3 ms) +61: [ OK ] EnergyTest.ExtractEnergy (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyByNumber 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154720,7 +154685,7 @@ 61: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 61: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 61: Pres. DC -268.49 3 8.52175 13.2804 (bar) -61: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyMixed 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: @@ -154750,7 +154715,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 61: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -61: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +61: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 61: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 61: @@ -154806,7 +154771,7 @@ 61: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 61: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 61: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -61: [----------] 5 tests from EnergyTest (10 ms total) +61: [----------] 5 tests from EnergyTest (5 ms total) 61: 61: [----------] 3 tests from ViscosityTest 61: [ RUN ] ViscosityTest.EinsteinViscosity @@ -154832,7 +154797,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosity (18 ms) +61: [ OK ] ViscosityTest.EinsteinViscosity (25 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154856,7 +154821,7 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (19 ms) +61: [ OK ] ViscosityTest.EinsteinViscosityIntegral (14 ms) 61: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 61: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 61: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -154880,13 +154845,13 @@ 61: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 61: 61: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (16 ms) -61: [----------] 3 tests from ViscosityTest (55 ms total) +61: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (19 ms) +61: [----------] 3 tests from ViscosityTest (59 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (92 ms total) +61: [==========] 12 tests from 5 test suites ran. (81 ms total) 61: [ PASSED ] 12 tests. -61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.11 sec +61/92 Test #61: EnergyAnalysisUnitTests ................... Passed 0.09 sec test 62 Start 62: ToolUnitTests @@ -154926,7 +154891,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -201330307 +62: Setting the LD random seed to -91500865 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -154956,7 +154921,7 @@ 62: comm-mode = Linear 62: nstcomm = 100 62: bd-fric = 0 -62: ld-seed = -201330307 +62: ld-seed = -91500865 62: emtol = 10 62: emstep = 0.01 62: niter = 20 @@ -157861,12 +157826,12 @@ 62: Compressed X: 156 (total 156 atoms) 62: Or. Res. Fit: 156 (total 156 atoms) 62: QMMM : 156 (total 156 atoms) -62: [ OK ] DumpTest.WorksWithTpr (3 ms) +62: [ OK ] DumpTest.WorksWithTpr (4 ms) 62: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) -62: [----------] 2 tests from DumpTest (4 ms total) +62: [----------] 2 tests from DumpTest (5 ms total) 62: 62: [----------] 3 tests from HelpwritingTest 62: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -157905,7 +157870,7 @@ 62: 'ri': residue index 62: 62: > -62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (1 ms) +62: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) 62: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 62: Going to read 1 old index file(s) 62: Deducing 22 atoms in the system from indices in the index file @@ -157939,7 +157904,7 @@ 62: Merged two groups with OR: 22 10 -> 22 62: 62: > -62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) +62: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) 62: [ RUN ] GmxMakeNdx.HandlesNotProtein 62: Going to read 1 old index file(s) 62: Deducing 6 atoms in the system from indices in the index file @@ -158054,7 +158019,7 @@ 62: 62: > 62: [ OK ] GmxMakeNdx.Splitat (0 ms) -62: [----------] 7 tests from GmxMakeNdx (4 ms total) +62: [----------] 7 tests from GmxMakeNdx (5 ms total) 62: 62: [----------] 4 tests from ReportMethodsTest 62: @@ -158087,7 +158052,7 @@ 62: 62: 62: There were 4 NOTEs -62: Setting the LD random seed to -1167471017 +62: Setting the LD random seed to -1216480452 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158120,8 +158085,8 @@ 62: The Cut-off algorithm was used for electrostatic interactions. 62: with a cut-off of 1 nm. 62: A single cut-off of 1.1 nm was used for Van der Waals interactions. -62: [ OK ] ReportMethodsTest.ToolEndToEndTest (3 ms) -62: [----------] 4 tests from ReportMethodsTest (3 ms total) +62: [ OK ] ReportMethodsTest.ToolEndToEndTest (5 ms) +62: [----------] 4 tests from ReportMethodsTest (5 ms total) 62: 62: [----------] 4 tests from ConvertTprTest 62: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -158160,7 +158125,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 1509949295 +62: Setting the LD random seed to -826647042 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158210,7 +158175,7 @@ 62: Run end step 200000 62: Run end time 200 ps 62: -62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (212 ms) +62: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (260 ms) 62: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -158245,7 +158210,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -537133313 +62: Setting the LD random seed to 1492860839 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158277,7 +158242,7 @@ 62: Run end step 100000 62: Run end time 100 ps 62: -62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (212 ms) +62: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (261 ms) 62: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -158313,7 +158278,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Setting nsteps to 102 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -10486018 +62: Setting the LD random seed to -1656886530 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158344,7 +158309,7 @@ 62: Run end step 102 62: Run end time 0.102 ps 62: -62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (213 ms) +62: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (267 ms) 62: [ RUN ] ConvertTprTest.generateVelocitiesTest 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -158379,7 +158344,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to 987751288 +62: Setting the LD random seed to 569343767 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158393,8 +158358,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprTest.generateVelocitiesTest (211 ms) -62: [----------] 4 tests from ConvertTprTest (850 ms total) +62: [ OK ] ConvertTprTest.generateVelocitiesTest (271 ms) +62: [----------] 4 tests from ConvertTprTest (1067 ms total) 62: 62: [----------] 1 test from ConvertTprNoVelocityTest 62: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -158432,7 +158397,7 @@ 62: 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -62: Setting the LD random seed to -166765091 +62: Setting the LD random seed to -4866565 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -158444,8 +158409,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (220 ms) -62: [----------] 1 test from ConvertTprNoVelocityTest (220 ms total) +62: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (277 ms) +62: [----------] 1 test from ConvertTprNoVelocityTest (277 ms total) 62: 62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -158462,7 +158427,7 @@ 62: Note that major changes are planned in future for trjconv, to improve usability and utility. 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' -62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) +62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 62: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 62: Will write trr: Trajectory in portable xdr format 62: Group 0 ( System) has 6 elements @@ -158633,7 +158598,7 @@ 62: Select group for output 62: Selected 2: 'SecondWaterMolecule' 62: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (4 ms total) +62: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (5 ms total) 62: 62: [----------] 30 tests from Works/TrjconvDumpTest 62: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -159002,9 +158967,9 @@ 62: [----------] 30 tests from Works/TrjconvDumpTest (8 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 63 tests from 8 test suites ran. (1551 ms total) +62: [==========] 63 tests from 8 test suites ran. (1928 ms total) 62: [ PASSED ] 63 tests. -62/92 Test #62: ToolUnitTests ............................. Passed 1.57 sec +62/92 Test #62: ToolUnitTests ............................. Passed 1.96 sec test 63 Start 63: ToolWithLeaksUnitTests @@ -159065,7 +159030,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to -98601 +63: Setting the LD random seed to -145018001 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159080,8 +159045,8 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprTest.selectIndexTest (257 ms) -63: [----------] 1 test from ConvertTprTest (257 ms total) +63: [ OK ] ConvertTprTest.selectIndexTest (315 ms) +63: [----------] 1 test from ConvertTprTest (315 ms total) 63: 63: [----------] 1 test from ConvertTprNoVelocityTest 63: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -159138,7 +159103,7 @@ 63: Reduced ilist LJ14 from 399 to 107 entries 63: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 63: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) -63: Setting the LD random seed to 1879042039 +63: Setting the LD random seed to 1666703605 63: 63: Generated 330891 of the 330891 non-bonded parameter combinations 63: @@ -159151,13 +159116,13 @@ 63: 63: This run will generate roughly 0 Mb of data 63: Selected 2: 'Protein-H' -63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (203 ms) -63: [----------] 1 test from ConvertTprNoVelocityTest (203 ms total) +63: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (255 ms) +63: [----------] 1 test from ConvertTprNoVelocityTest (255 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 2 tests from 2 test suites ran. (461 ms total) +63: [==========] 2 tests from 2 test suites ran. (571 ms total) 63: [ PASSED ] 2 tests. -63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.48 sec +63/92 Test #63: ToolWithLeaksUnitTests .................... Passed 0.60 sec test 64 Start 64: FileIOTests @@ -159221,7 +159186,7 @@ 64: Converted a 4x3 matrix with 4 levels to reals 64: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 64: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting -64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) +64: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (2 ms) 64: [----------] 4 tests from MatioTest (2 ms total) 64: 64: [----------] 3 tests from MrcSerializer @@ -159242,7 +159207,7 @@ 64: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 64: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile 64: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) -64: [----------] 4 tests from MrcDensityMap (0 ms total) +64: [----------] 4 tests from MrcDensityMap (1 ms total) 64: 64: [----------] 8 tests from MrcDensityMapHeaderTest 64: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -159355,7 +159320,7 @@ 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 64: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 64: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (0 ms total) +64: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 64: 64: [----------] 360 tests from FileTypeMatch/FileTypeTest 64: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -160092,7 +160057,7 @@ 64: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 421 tests from 17 test suites ran. (8 ms total) +64: [==========] 421 tests from 17 test suites ran. (10 ms total) 64: [ PASSED ] 421 tests. 64/92 Test #64: FileIOTests ............................... Passed 0.03 sec test 65 @@ -160139,7 +160104,7 @@ 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 65: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 65: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -65: [----------] 15 tests from IndexBlockTest (2 ms total) +65: [----------] 15 tests from IndexBlockTest (1 ms total) 65: 65: [----------] 11 tests from IndexMapTest 65: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -160164,7 +160129,7 @@ 65: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 65: [ RUN ] IndexMapTest.HandlesMultipleRequests 65: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -65: [----------] 11 tests from IndexMapTest (3 ms total) +65: [----------] 11 tests from IndexMapTest (1 ms total) 65: 65: [----------] 3 tests from IndexGroupsAndNamesTest 65: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -160177,23 +160142,23 @@ 65: 65: [----------] 15 tests from NeighborhoodSearchTest 65: [ RUN ] NeighborhoodSearchTest.SimpleSearch -65: [ OK ] NeighborhoodSearchTest.SimpleSearch (20 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) +65: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchBox -65: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +65: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox 65: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 65: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 65: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (26 ms) +65: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (21 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 65: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 65: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -160206,7 +160171,7 @@ 65: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 65: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 65: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -65: [----------] 15 tests from NeighborhoodSearchTest (83 ms total) +65: [----------] 15 tests from NeighborhoodSearchTest (52 ms total) 65: 65: [----------] 13 tests from PositionCalculationTest 65: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -160235,7 +160200,7 @@ 65: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 65: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 65: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -65: [----------] 13 tests from PositionCalculationTest (2 ms total) +65: [----------] 13 tests from PositionCalculationTest (1 ms total) 65: 65: [----------] 33 tests from SelectionCollectionTest 65: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -160304,7 +160269,7 @@ 65: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 65: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 65: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -65: [----------] 33 tests from SelectionCollectionTest (6 ms total) +65: [----------] 33 tests from SelectionCollectionTest (8 ms total) 65: 65: [----------] 14 tests from SelectionCollectionInteractiveTest 65: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -160377,7 +160342,7 @@ 65: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 65: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +65: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword 65: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 65: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword @@ -160473,12 +160438,12 @@ 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) +65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 65: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 65: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -65: [----------] 70 tests from SelectionCollectionDataTest (30 ms total) +65: [----------] 70 tests from SelectionCollectionDataTest (31 ms total) 65: 65: [----------] 17 tests from SelectionOptionTest 65: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -160515,7 +160480,7 @@ 65: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 65: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 65: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -65: [----------] 17 tests from SelectionOptionTest (2 ms total) +65: [----------] 17 tests from SelectionOptionTest (3 ms total) 65: 65: [----------] 9 tests from SelectionFileOptionTest 65: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -160539,9 +160504,9 @@ 65: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 201 tests from 11 test suites ran. (135 ms total) +65: [==========] 201 tests from 11 test suites ran. (105 ms total) 65: [ PASSED ] 201 tests. -65/92 Test #65: SelectionUnitTests ........................ Passed 0.16 sec +65/92 Test #65: SelectionUnitTests ........................ Passed 0.12 sec test 66 Start 66: MdrunOutputTests @@ -160552,8 +160517,8 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from MdrunTest 66: [ RUN ] MdrunTest.WritesHelp -66: [ OK ] MdrunTest.WritesHelp (7 ms) -66: [----------] 1 test from MdrunTest (7 ms total) +66: [ OK ] MdrunTest.WritesHelp (16 ms) +66: [----------] 1 test from MdrunTest (16 ms total) 66: 66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -160585,7 +160550,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to -100663329 +66: Setting the LD random seed to -220384521 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160608,9 +160573,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 194.8 +66: Time: 0.005 0.003 195.5 66: (ns/day) (hour/ns) -66: Performance: 136.983 0.175 +66: Performance: 63.913 0.376 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160625,7 +160590,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (5 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (12 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160655,7 +160620,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1932478942 +66: Setting the LD random seed to 1801777143 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160677,13 +160642,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 25 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.023 0.011 199.2 +66: Time: 0.001 0.001 186.2 66: (ns/day) (hour/ns) -66: Performance: 15.189 1.580 +66: Performance: 245.687 0.098 66: Reading frame 0 time 0.000 66: # Atoms 6 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160698,7 +160660,7 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (18 ms) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms) 66: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -160728,7 +160690,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc2' 66: 1 steps, 0.0 ps. -66: Setting the LD random seed to 1869316091 +66: Setting the LD random seed to -68239472 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -160750,13 +160712,10 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 61 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.009 0.005 196.5 +66: Time: 0.001 0.001 185.4 66: (ns/day) (hour/ns) -66: Performance: 36.461 0.658 +66: Performance: 244.197 0.098 66: Reading frame 0 time 0.000 66: # Atoms 3 66: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -160771,8 +160730,8 @@ 66: Forces 0 66: Box 2 0.001 66: Checking file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (12 ms) -66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (37 ms total) +66: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (7 ms) +66: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (27 ms total) 66: 66: [----------] 2 tests from Argon12/OutputFiles 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -160824,11 +160783,14 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 25 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.004 0.002 192.6 +66: Time: 0.003 0.001 193.3 66: (ns/day) (hour/ns) -66: Performance: 801.847 0.030 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (10 ms) +66: Performance: 1021.996 0.023 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (7 ms) 66: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -160879,11 +160841,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.003 0.002 196.0 +66: Time: 0.006 0.003 171.0 66: (ns/day) (hour/ns) -66: Performance: 865.617 0.028 -66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (10 ms) -66: [----------] 2 tests from Argon12/OutputFiles (21 ms total) +66: Performance: 452.021 0.053 +66: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (18 ms) +66: [----------] 2 tests from Argon12/OutputFiles (25 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/Trajectories 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -160909,7 +160871,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -1359004353 +66: Setting the LD random seed to -1753261586 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160932,10 +160894,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.007 0.004 197.0 +66: Time: 0.028 0.014 199.4 66: (ns/day) (hour/ns) -66: Performance: 162.121 0.148 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (12 ms) +66: Performance: 43.290 0.554 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (20 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -160959,7 +160921,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -274727431 +66: Setting the LD random seed to -2629707 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -160982,10 +160944,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.005 0.002 196.3 +66: Time: 0.004 0.002 196.6 66: (ns/day) (hour/ns) -66: Performance: 248.308 0.097 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (10 ms) +66: Performance: 303.290 0.079 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (6 ms) 66: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161009,7 +160971,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 6 steps, 0.0 ps. -66: Setting the LD random seed to -629254913 +66: Setting the LD random seed to 1995177918 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161032,11 +160994,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.004 0.002 196.3 +66: Time: 0.003 0.001 195.2 66: (ns/day) (hour/ns) -66: Performance: 264.214 0.091 -66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (8 ms) -66: [----------] 3 tests from MdrunCanWrite/Trajectories (31 ms total) +66: Performance: 468.115 0.051 +66: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (5 ms) +66: [----------] 3 tests from MdrunCanWrite/Trajectories (33 ms total) 66: 66: [----------] 3 tests from MdrunCanWrite/NptTrajectories 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -161062,7 +161024,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -84165129 +66: Setting the LD random seed to -137365541 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161085,10 +161047,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 191.2 +66: Time: 0.001 0.001 191.6 66: (ns/day) (hour/ns) -66: Performance: 315.394 0.076 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (7 ms) +66: Performance: 369.030 0.065 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 66: 66: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -161120,7 +161082,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to 935190015 +66: Setting the LD random seed to -1714098441 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161143,10 +161105,10 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 191.8 +66: Time: 0.002 0.001 193.8 66: (ns/day) (hour/ns) -66: Performance: 279.333 0.086 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (6 ms) +66: Performance: 246.746 0.097 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 66: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 66: Number of degrees of freedom in T-Coupling group System is 12.00 66: @@ -161170,7 +161132,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'spc-and-methanol' 66: 2 steps, 0.0 ps. -66: Setting the LD random seed to -1125338245 +66: Setting the LD random seed to -402702356 66: 66: Generated 8 of the 10 non-bonded parameter combinations 66: @@ -161193,16 +161155,16 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.002 0.001 191.6 +66: Time: 0.001 0.001 190.8 66: (ns/day) (hour/ns) -66: Performance: 315.761 0.076 -66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (6 ms) -66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (20 ms total) +66: Performance: 375.791 0.064 +66: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) +66: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 12 tests from 5 test suites ran. (157 ms total) +66: [==========] 12 tests from 5 test suites ran. (155 ms total) 66: [ PASSED ] 12 tests. -66/92 Test #66: MdrunOutputTests .......................... Passed 0.17 sec +66/92 Test #66: MdrunOutputTests .......................... Passed 0.18 sec test 67 Start 67: MdrunModulesTests @@ -161239,14 +161201,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1555042337 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2136727503 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (13 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161274,18 +161236,18 @@ 67: Maximum force = 7.39548334240075e+03 on atom 2 67: Norm of force = 2.78250777177324e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1794092442 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1683861177 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (8 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (7 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161315,18 +161277,18 @@ 67: Maximum force = 6.13219949575544e+03 on atom 2 67: Norm of force = 1.77021426574818e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -268540101 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 469676027 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (10 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (7 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161354,14 +161316,14 @@ 67: Maximum force = 4.50998690851897e+03 on atom 3 67: Norm of force = 1.68168494163492e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1073779853 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -76188179 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (9 ms) 67: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 67: Number of degrees of freedom in T-Coupling group rest is 33.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -161389,25 +161351,25 @@ 67: Maximum force = 6.78276506555709e+03 on atom 2 67: Norm of force = 1.96088641457984e+03 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -335549187 +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -646520962 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) +67: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (9 ms) 67: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 67: 67: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -67: Setting the LD random seed to -35708973 +67: Setting the LD random seed to -1368394497 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (7 ms) +67: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (11 ms) 67: [ RUN ] DensityFittingTest.CheckpointWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -161434,7 +161396,7 @@ 67: Consider using -pin on (and -pinoffset in case you run multiple jobs). 67: starting mdrun 'Argon' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -35914 +67: Setting the LD random seed to 1048540927 67: 67: Generated 1 of the 1 non-bonded parameter combinations 67: @@ -161455,9 +161417,9 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.003 0.002 195.7 +67: Time: 0.005 0.002 194.2 67: (ns/day) (hour/ns) -67: Performance: 168.893 0.142 +67: Performance: 105.519 0.227 67: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 67: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 67: Can not increase nstlist because an NVE ensemble is used @@ -161476,12 +161438,12 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 190.4 +67: Time: 0.002 0.001 188.3 67: (ns/day) (hour/ns) -67: Performance: 611.522 0.039 +67: Performance: 385.355 0.062 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (8 ms) -67: [----------] 9 tests from DensityFittingTest (53 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (16 ms) +67: [----------] 9 tests from DensityFittingTest (99 ms total) 67: 67: [----------] 4 tests from MimicTest 67: [ RUN ] MimicTest.OneQuantumMol @@ -161521,15 +161483,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 34 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 185.0 +67: Time: 0.001 0.000 184.7 67: (ns/day) (hour/ns) -67: Performance: 398.667 0.060 +67: Performance: 271.046 0.089 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1077957438 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -26276 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161540,7 +161502,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.OneQuantumMol (5 ms) +67: [ OK ] MimicTest.OneQuantumMol (9 ms) 67: [ RUN ] MimicTest.AllQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -161578,15 +161540,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 20 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 183.6 +67: Time: 0.001 0.000 185.2 67: (ns/day) (hour/ns) -67: Performance: 471.859 0.051 +67: Performance: 283.116 0.085 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -8569347 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -394338433 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161597,7 +161559,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.AllQuantumMol (3 ms) +67: [ OK ] MimicTest.AllQuantumMol (8 ms) 67: [ RUN ] MimicTest.TwoQuantumMol 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -161635,15 +161597,15 @@ 67: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 18 % of the run time was spent in pair search, +67: NOTE: 19 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.000 0.000 184.0 +67: Time: 0.000 0.000 183.9 67: (ns/day) (hour/ns) -67: Performance: 474.951 0.051 +67: Performance: 332.161 0.072 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2021396746 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67142288 67: 67: Generated 10 of the 10 non-bonded parameter combinations 67: @@ -161654,7 +161616,7 @@ 67: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.TwoQuantumMol (4 ms) +67: [ OK ] MimicTest.TwoQuantumMol (8 ms) 67: [ RUN ] MimicTest.BondCuts 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -161692,15 +161654,15 @@ 67: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 23 % of the run time was spent in pair search, +67: NOTE: 12 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.000 191.3 +67: Time: 0.002 0.001 195.4 67: (ns/day) (hour/ns) -67: Performance: 262.410 0.091 +67: Performance: 87.724 0.274 67: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -641217799 +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17039810 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations 67: @@ -161719,8 +161681,8 @@ 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MimicTest.BondCuts (11 ms) -67: [----------] 4 tests from MimicTest (24 ms total) +67: [ OK ] MimicTest.BondCuts (20 ms) +67: [----------] 4 tests from MimicTest (47 ms total) 67: 67: [----------] 2 tests from WithIntegrator/ImdTest 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -161758,11 +161720,11 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 33975. +67: IMD: Listening for IMD connection on port 36439. 67: IMD: -imdwait not set, starting simulation. 67: starting mdrun 'Glycine' 67: 2 steps, 0.0 ps. -67: Setting the LD random seed to -213123 +67: Setting the LD random seed to -1183752 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161785,10 +161747,10 @@ 67: Writing final coordinates. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.001 0.001 188.3 +67: Time: 0.002 0.001 192.1 67: (ns/day) (hour/ns) -67: Performance: 833.395 0.029 -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (57 ms) +67: Performance: 560.827 0.043 +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (82 ms) 67: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -161821,7 +161783,7 @@ 67: IMD: Pulling from IMD remote is enabled (-imdpull). 67: IMD: Setting port for connection requests to 0. 67: IMD: Setting up incoming socket. -67: IMD: Listening for IMD connection on port 37867. +67: IMD: Listening for IMD connection on port 53137. 67: IMD: -imdwait not set, starting simulation. 67: 67: Steepest Descents: @@ -161837,7 +161799,7 @@ 67: Potential Energy = 1.19770464690297e+03 67: Maximum force = 1.77948604657896e+04 on atom 9 67: Norm of force = 7.87328617833980e+03 -67: Setting the LD random seed to -203489283 +67: Setting the LD random seed to 787987567 67: 67: Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -161846,13 +161808,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (56 ms) -67: [----------] 2 tests from WithIntegrator/ImdTest (113 ms total) +67: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (58 ms) +67: [----------] 2 tests from WithIntegrator/ImdTest (140 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 15 tests from 3 test suites ran. (210 ms total) +67: [==========] 15 tests from 3 test suites ran. (325 ms total) 67: [ PASSED ] 15 tests. -67/92 Test #67: MdrunModulesTests ......................... Passed 0.22 sec +67/92 Test #67: MdrunModulesTests ......................... Passed 0.35 sec test 68 Start 68: MdrunIOTests @@ -161883,7 +161845,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 1602090942 +68: Setting the LD random seed to -545333893 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161902,7 +161864,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) +68: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorks 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -161930,7 +161892,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 385736631 +68: Setting the LD random seed to -566273 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -161949,7 +161911,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) 68: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -161983,7 +161945,7 @@ 68: 68: 68: There were 3 NOTEs -68: Setting the LD random seed to -528385 +68: Setting the LD random seed to -271617919 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162002,9 +161964,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) +68: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 68: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -68: Setting the LD random seed to 1592645567 +68: Setting the LD random seed to 1941274492 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162023,7 +161985,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) +68: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (9 ms) 68: [ RUN ] GromppTest.HandlesMaxwarn 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -162047,7 +162009,7 @@ 68: There were 2 NOTEs 68: 68: There was 1 WARNING -68: Setting the LD random seed to 2147417597 +68: Setting the LD random seed to 1534869243 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162066,9 +162028,9 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.HandlesMaxwarn (2 ms) +68: [ OK ] GromppTest.HandlesMaxwarn (5 ms) 68: [ RUN ] GromppTest.MaxwarnShouldBePositive -68: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) +68: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) 68: [ RUN ] GromppTest.ValidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -162097,7 +162059,7 @@ 68: 2 3 2 0.613 nm 0.000 nm 68: 68: There were 3 NOTEs -68: Setting the LD random seed to 2079815626 +68: Setting the LD random seed to -713564193 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162116,7 +162078,7 @@ 68: Note that mdrun will redetermine rlist based on the actual pair-list setup 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] GromppTest.ValidTransformationCoord (2 ms) +68: [ OK ] GromppTest.ValidTransformationCoord (9 ms) 68: [ RUN ] GromppTest.InvalidTransformationCoord 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -162142,7 +162104,7 @@ 68: 1 3 5 68: 2 3 2 0.613 nm 0.000 nm 68: 1 3 5 -68: 2 3 2 Setting the LD random seed to -54560521 +68: 2 3 2 Setting the LD random seed to -1346371629 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162159,9 +162121,9 @@ 68: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 68: 68: Note that mdrun will redetermine rlist based on the actual pair-list setup -68: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) +68: [ OK ] GromppTest.InvalidTransformationCoord (8 ms) 68: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -68: Setting the LD random seed to 1605549483 +68: Setting the LD random seed to 1423158474 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -162170,8 +162132,8 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' -68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) -68: [----------] 9 tests from GromppTest (25 ms total) +68: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (7 ms) +68: [----------] 9 tests from GromppTest (61 ms total) 68: 68: [----------] 6 tests from MdrunTerminationTest 68: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -162198,7 +162160,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1064697471 +68: Setting the LD random seed to -36875 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162221,9 +162183,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.4 +68: Time: 0.004 0.002 194.7 68: (ns/day) (hour/ns) -68: Performance: 202.716 0.118 +68: Performance: 129.147 0.186 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162260,10 +162222,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 189.3 +68: Time: 0.001 0.001 188.2 68: (ns/day) (hour/ns) -68: Performance: 551.580 0.044 -68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (7 ms) +68: Performance: 359.155 0.067 +68: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (16 ms) 68: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162289,8 +162251,8 @@ 68: starting mdrun 'spc2' 68: 100 steps, 0.1 ps. 68: -68: Step 11: Run time exceeded 0.000 hours, will terminate the run within 200 steps -68: Setting the LD random seed to 2013265662 +68: Step 8: Run time exceeded 0.000 hours, will terminate the run within 200 steps +68: Setting the LD random seed to -8994825 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162312,13 +162274,13 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 41 % of the run time was spent in pair search, +68: NOTE: 36 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.006 0.003 198.1 +68: Time: 0.007 0.004 197.7 68: (ns/day) (hour/ns) -68: Performance: 2813.311 0.009 +68: Performance: 2301.816 0.010 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 102 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162355,10 +162317,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 188.6 +68: Time: 0.001 0.001 187.5 68: (ns/day) (hour/ns) -68: Performance: 567.709 0.042 -68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (8 ms) +68: Performance: 412.586 0.058 +68: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (14 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162383,7 +162345,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -947912961 +68: Setting the LD random seed to 1811125236 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162406,9 +162368,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.7 +68: Time: 0.001 0.001 187.7 68: (ns/day) (hour/ns) -68: Performance: 629.146 0.038 +68: Performance: 430.049 0.056 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162445,9 +162407,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 192.2 +68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 629.875 0.038 +68: Performance: 473.297 0.051 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 6 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162484,9 +162446,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.3 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 330.445 0.073 +68: Performance: 510.405 0.047 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 8 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162523,9 +162485,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 192.8 +68: Time: 0.001 0.000 192.3 68: (ns/day) (hour/ns) -68: Performance: 632.072 0.038 +68: Performance: 527.749 0.045 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 68: @@ -162540,14 +162502,14 @@ 68: starting mdrun 'spc2' 68: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 68: -68: NOTE: 24 % of the run time was spent in pair search, +68: NOTE: 20 % of the run time was spent in pair search, 68: you might want to increase nstlist (this has no effect on accuracy) 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.000 0.000 170.4 +68: Time: 0.000 0.000 172.8 68: (ns/day) (hour/ns) -68: Performance: 801.743 0.030 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (12 ms) +68: Performance: 514.025 0.047 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (18 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162572,7 +162534,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 1740371887 +68: Setting the LD random seed to -1 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162595,9 +162557,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.4 +68: Time: 0.001 0.001 188.3 68: (ns/day) (hour/ns) -68: Performance: 629.510 0.038 +68: Performance: 508.734 0.047 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162634,10 +162596,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.7 +68: Time: 0.002 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 1041.344 0.023 -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms) +68: Performance: 529.033 0.045 +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (8 ms) 68: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162662,7 +162624,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1098907649 +68: Setting the LD random seed to -104868905 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162685,9 +162647,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.7 +68: Time: 0.001 0.000 186.9 68: (ns/day) (hour/ns) -68: Performance: 647.507 0.037 +68: Performance: 548.795 0.044 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Input file: @@ -162707,7 +162669,7 @@ 68: Run end step 4 68: Run end time 0.004 ps 68: -68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (4 ms) +68: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) 68: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -162732,7 +162694,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -8396834 +68: Setting the LD random seed to -102768833 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -162755,9 +162717,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 187.3 +68: Time: 0.001 0.000 187.5 68: (ns/day) (hour/ns) -68: Performance: 645.584 0.037 +68: Performance: 559.816 0.043 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Setting nsteps to 4 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -162794,11 +162756,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 192.4 +68: Time: 0.001 0.000 192.6 68: (ns/day) (hour/ns) -68: Performance: 645.968 0.037 -68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (6 ms) -68: [----------] 6 tests from MdrunTerminationTest (46 ms total) +68: Performance: 549.906 0.044 +68: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms) +68: [----------] 6 tests from MdrunTerminationTest (71 ms total) 68: 68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 68: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -162861,9 +162823,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.6 +68: Time: 0.001 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 2099.010 0.011 +68: Performance: 1982.173 0.012 68: trr version: GMX_trn_file (double precision) 68: 68: @@ -162928,13 +162890,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 196.8 +68: Time: 0.002 0.001 195.6 68: (ns/day) (hour/ns) -68: Performance: 1138.321 0.021 +68: Performance: 1585.330 0.015 68: 68: -68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms) -68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (9 ms total) +68: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (6 ms) +68: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (10 ms total) 68: 68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163019,10 +162981,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 1966.984 0.012 +68: Performance: 1938.513 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163041,7 +163006,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 1394.395 0.017 +68: Performance: 1402.792 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163058,9 +163023,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 1312.471 0.018 +68: Performance: 1311.416 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file @@ -163148,9 +163113,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.001 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 1980.898 0.012 +68: Performance: 1961.973 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163166,13 +163131,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 190.4 68: (ns/day) (hour/ns) -68: Performance: 1339.972 0.018 +68: Performance: 1390.235 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163189,9 +163151,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.3 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1257.806 0.019 +68: Performance: 1331.221 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file @@ -163279,9 +163241,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.9 +68: Time: 0.002 0.001 195.8 68: (ns/day) (hour/ns) -68: Performance: 1527.546 0.016 +68: Performance: 1555.313 0.015 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163298,9 +163260,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 195.2 +68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 1024.981 0.023 +68: Performance: 973.289 0.025 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163317,9 +163279,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.6 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1008.501 0.024 +68: Performance: 1000.151 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file @@ -163409,7 +163371,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 196.1 68: (ns/day) (hour/ns) -68: Performance: 1558.460 0.015 +68: Performance: 1607.671 0.015 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163426,9 +163388,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 195.0 +68: Time: 0.001 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 1033.425 0.023 +68: Performance: 1074.272 0.022 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -163445,9 +163407,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.7 +68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 1005.702 0.024 +68: Performance: 1009.749 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file @@ -163520,9 +163482,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.8 +68: Time: 0.002 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 1916.203 0.013 +68: Performance: 1874.800 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163538,9 +163500,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.0 +68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1446.979 0.017 +68: Performance: 1372.104 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163555,13 +163517,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 14 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.001 155.9 68: (ns/day) (hour/ns) -68: Performance: 1179.563 0.020 +68: Performance: 1006.633 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file @@ -163638,7 +163597,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 193.3 68: (ns/day) (hour/ns) -68: Performance: 2112.686 0.011 +68: Performance: 2070.788 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163656,9 +163615,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.6 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 1390.828 0.017 +68: Performance: 1439.316 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 68: @@ -163678,7 +163637,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 1314.058 0.018 +68: Performance: 1376.156 0.017 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file @@ -163754,13 +163713,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 11 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.4 +68: Time: 0.001 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 1962.598 0.012 +68: Performance: 2063.850 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163776,9 +163732,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.6 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 1392.015 0.017 +68: Performance: 1485.196 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -163794,13 +163750,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.001 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 1287.092 0.019 +68: Performance: 1380.233 0.017 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (9 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -163875,9 +163831,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.1 +68: Time: 0.001 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 2031.858 0.012 +68: Performance: 2179.198 0.011 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -163897,7 +163853,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 1429.225 0.017 +68: Performance: 1492.673 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -163915,13 +163871,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 1356.129 0.018 +68: Performance: 1416.807 0.017 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (9 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -164027,7 +163983,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 2039.932 0.012 +68: Performance: 2088.337 0.011 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164046,7 +164002,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1375.576 0.017 +68: Performance: 1459.280 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164063,9 +164019,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1279.016 0.019 +68: Performance: 1338.871 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file @@ -164173,9 +164129,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.7 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1963.849 0.012 +68: Performance: 2045.350 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164192,9 +164148,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1414.350 0.017 +68: Performance: 1465.839 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164211,13 +164167,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.9 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 926.560 0.026 +68: Performance: 1324.194 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (9 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -164321,9 +164277,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.7 +68: Time: 0.002 0.001 195.8 68: (ns/day) (hour/ns) -68: Performance: 1504.051 0.016 +68: Performance: 1511.061 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164340,9 +164296,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.001 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 984.155 0.024 +68: Performance: 1009.749 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164359,9 +164315,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.2 +68: Time: 0.001 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 1015.724 0.024 +68: Performance: 1002.302 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file @@ -164469,9 +164425,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.6 +68: Time: 0.002 0.001 196.1 68: (ns/day) (hour/ns) -68: Performance: 1514.776 0.016 +68: Performance: 1500.023 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164488,9 +164444,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 194.5 +68: Time: 0.001 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 1012.571 0.024 +68: Performance: 1085.716 0.022 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -164507,9 +164463,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.001 0.001 192.9 68: (ns/day) (hour/ns) -68: Performance: 1007.877 0.024 +68: Performance: 1020.811 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file @@ -164602,7 +164558,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1933.645 0.012 +68: Performance: 1911.447 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164618,9 +164574,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.4 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1409.460 0.017 +68: Performance: 1414.963 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164636,13 +164592,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.0 +68: Time: 0.002 0.001 192.8 68: (ns/day) (hour/ns) -68: Performance: 1283.041 0.019 +68: Performance: 919.248 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (11 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -164731,9 +164687,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.0 +68: Time: 0.001 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 2070.092 0.012 +68: Performance: 2087.629 0.011 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164751,9 +164707,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.9 +68: Time: 0.001 0.001 191.3 68: (ns/day) (hour/ns) -68: Performance: 1401.586 0.017 +68: Performance: 1311.416 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 68: @@ -164771,13 +164727,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 1307.211 0.018 +68: Performance: 1267.090 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (12 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (13 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -164868,9 +164824,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.0 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 1814.608 0.013 +68: Performance: 1709.851 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164886,9 +164842,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.001 0.001 192.6 68: (ns/day) (hour/ns) -68: Performance: 1326.348 0.018 +68: Performance: 1286.584 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -164904,9 +164860,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.7 +68: Time: 0.001 0.001 193.1 68: (ns/day) (hour/ns) -68: Performance: 1253.937 0.019 +68: Performance: 1166.067 0.021 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file @@ -165003,9 +164959,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.8 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 1952.026 0.012 +68: Performance: 1749.672 0.014 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165023,9 +164979,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.8 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 1318.840 0.018 +68: Performance: 1361.792 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 68: @@ -165043,9 +164999,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.0 +68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 1324.732 0.018 +68: Performance: 1228.896 0.020 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file @@ -165199,9 +165155,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.5 +68: Time: 0.006 0.003 197.0 68: (ns/day) (hour/ns) -68: Performance: 696.034 0.034 +68: Performance: 525.200 0.046 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165220,9 +165176,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.7 +68: Time: 0.003 0.002 195.4 68: (ns/day) (hour/ns) -68: Performance: 457.560 0.052 +68: Performance: 467.195 0.051 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165241,13 +165197,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.8 +68: Time: 0.003 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 567.907 0.042 +68: Performance: 525.031 0.046 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (29 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (30 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -165397,9 +165353,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.2 +68: Time: 0.004 0.002 196.5 68: (ns/day) (hour/ns) -68: Performance: 735.593 0.033 +68: Performance: 749.920 0.032 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165418,9 +165374,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.7 +68: Time: 0.002 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 593.430 0.040 +68: Performance: 632.194 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165439,9 +165395,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.4 +68: Time: 0.003 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 609.738 0.039 +68: Performance: 585.967 0.041 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file @@ -165595,9 +165551,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.5 +68: Time: 0.004 0.002 196.7 68: (ns/day) (hour/ns) -68: Performance: 681.256 0.035 +68: Performance: 669.848 0.036 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165616,9 +165572,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.8 +68: Time: 0.003 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 570.590 0.042 +68: Performance: 565.446 0.042 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165637,9 +165593,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.7 +68: Time: 0.003 0.001 194.3 68: (ns/day) (hour/ns) -68: Performance: 551.393 0.044 +68: Performance: 594.403 0.040 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file @@ -165793,9 +165749,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.4 +68: Time: 0.004 0.002 196.6 68: (ns/day) (hour/ns) -68: Performance: 684.586 0.035 +68: Performance: 673.657 0.036 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165814,9 +165770,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.7 +68: Time: 0.003 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 574.611 0.042 +68: Performance: 545.400 0.044 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Update groups can not be used for this system because an incompatible virtual site type is used @@ -165835,13 +165791,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.6 +68: Time: 0.003 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 559.241 0.043 +68: Performance: 562.908 0.043 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (26 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -165976,7 +165932,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.004 0.002 196.6 68: (ns/day) (hour/ns) -68: Performance: 709.174 0.034 +68: Performance: 742.330 0.032 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -165994,9 +165950,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.9 +68: Time: 0.003 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 581.267 0.041 +68: Performance: 588.186 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166016,11 +165972,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.001 194.8 68: (ns/day) (hour/ns) -68: Performance: 567.117 0.042 +68: Performance: 590.315 0.041 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (47 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (46 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -166155,9 +166111,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.1 +68: Time: 0.004 0.002 196.3 68: (ns/day) (hour/ns) -68: Performance: 713.941 0.034 +68: Performance: 731.315 0.033 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 68: @@ -166177,9 +166133,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.3 +68: Time: 0.003 0.001 194.6 68: (ns/day) (hour/ns) -68: Performance: 591.278 0.041 +68: Performance: 579.203 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 68: @@ -166201,7 +166157,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 561.358 0.043 +68: Performance: 570.690 0.042 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file @@ -166342,9 +166298,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.1 +68: Time: 0.005 0.003 197.2 68: (ns/day) (hour/ns) -68: Performance: 574.040 0.042 +68: Performance: 577.917 0.042 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166362,9 +166318,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.8 +68: Time: 0.003 0.002 195.9 68: (ns/day) (hour/ns) -68: Performance: 463.412 0.052 +68: Performance: 483.973 0.050 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -166382,13 +166338,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.8 +68: Time: 0.003 0.002 195.9 68: (ns/day) (hour/ns) -68: Performance: 454.690 0.053 +68: Performance: 493.642 0.049 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (45 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (44 ms) 68: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -166527,9 +166483,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 196.9 +68: Time: 0.005 0.002 197.1 68: (ns/day) (hour/ns) -68: Performance: 591.285 0.041 +68: Performance: 592.650 0.040 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166549,9 +166505,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.2 +68: Time: 0.003 0.002 195.7 68: (ns/day) (hour/ns) -68: Performance: 514.106 0.047 +68: Performance: 499.157 0.048 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 68: @@ -166571,14 +166527,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 195.1 +68: Time: 0.003 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 456.153 0.053 +68: Performance: 478.154 0.050 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (63 ms) -68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (554 ms total) +68: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (555 ms total) 68: 68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -166696,9 +166652,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.6 +68: Time: 0.004 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 799.350 0.030 +68: Performance: 670.431 0.036 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166715,9 +166671,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.4 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 639.132 0.038 +68: Performance: 635.644 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166736,11 +166692,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 616.772 0.039 +68: Performance: 609.397 0.039 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (26 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -166856,9 +166812,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.7 +68: Time: 0.004 0.002 195.4 68: (ns/day) (hour/ns) -68: Performance: 690.340 0.035 +68: Performance: 809.008 0.030 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166875,9 +166831,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.1 +68: Time: 0.002 0.001 193.4 68: (ns/day) (hour/ns) -68: Performance: 635.520 0.038 +68: Performance: 622.541 0.039 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -166894,13 +166850,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.7 +68: Time: 0.003 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 598.658 0.040 +68: Performance: 593.754 0.040 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (27 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (25 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -167016,9 +166972,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 197.5 +68: Time: 0.006 0.003 198.0 68: (ns/day) (hour/ns) -68: Performance: 626.204 0.038 +68: Performance: 489.402 0.049 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167035,9 +166991,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 196.9 +68: Time: 0.003 0.002 197.0 68: (ns/day) (hour/ns) -68: Performance: 446.718 0.054 +68: Performance: 462.229 0.052 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167054,9 +167010,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 192.9 +68: Time: 0.003 0.002 194.1 68: (ns/day) (hour/ns) -68: Performance: 461.837 0.052 +68: Performance: 467.396 0.051 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file @@ -167176,9 +167132,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.002 197.7 +68: Time: 0.005 0.002 197.9 68: (ns/day) (hour/ns) -68: Performance: 630.240 0.038 +68: Performance: 627.799 0.038 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167195,9 +167151,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 196.5 +68: Time: 0.003 0.002 196.8 68: (ns/day) (hour/ns) -68: Performance: 477.804 0.050 +68: Performance: 473.023 0.051 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -167216,11 +167172,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.002 194.1 68: (ns/day) (hour/ns) -68: Performance: 477.454 0.050 +68: Performance: 472.817 0.051 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (27 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -167319,9 +167275,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.7 +68: Time: 0.004 0.002 195.8 68: (ns/day) (hour/ns) -68: Performance: 795.018 0.030 +68: Performance: 767.197 0.031 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167337,9 +167293,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 193.6 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 606.338 0.040 +68: Performance: 588.398 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167355,13 +167311,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.9 +68: Time: 0.003 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 553.828 0.043 +68: Performance: 552.327 0.043 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (42 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (49 ms) 68: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -167464,7 +167420,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.004 0.002 195.5 68: (ns/day) (hour/ns) -68: Performance: 763.300 0.031 +68: Performance: 783.691 0.031 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167482,9 +167438,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.6 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 577.255 0.042 +68: Performance: 606.338 0.040 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 68: @@ -167502,9 +167458,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 193.2 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 585.967 0.041 +68: Performance: 579.718 0.041 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file @@ -167613,7 +167569,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.004 0.002 196.1 68: (ns/day) (hour/ns) -68: Performance: 695.013 0.035 +68: Performance: 701.103 0.034 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167629,9 +167585,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.0 +68: Time: 0.003 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 558.474 0.043 +68: Performance: 535.285 0.045 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167647,9 +167603,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.1 +68: Time: 0.003 0.002 194.8 68: (ns/day) (hour/ns) -68: Performance: 529.893 0.045 +68: Performance: 512.491 0.047 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file @@ -167758,9 +167714,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 195.8 +68: Time: 0.004 0.002 196.2 68: (ns/day) (hour/ns) -68: Performance: 645.629 0.037 +68: Performance: 651.777 0.037 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -167778,9 +167734,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.4 +68: Time: 0.003 0.001 193.9 68: (ns/day) (hour/ns) -68: Performance: 551.486 0.044 +68: Performance: 578.381 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 68: @@ -167798,14 +167754,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.1 +68: Time: 0.003 0.001 194.2 68: (ns/day) (hour/ns) -68: Performance: 552.795 0.043 +68: Performance: 559.528 0.043 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (43 ms) -68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (358 ms total) +68: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (364 ms total) 68: 68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -167880,9 +167836,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.2 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 1982.811 0.012 +68: Performance: 1897.319 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167898,9 +167854,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 1319.373 0.018 +68: Performance: 1386.688 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -167916,9 +167872,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 191.2 68: (ns/day) (hour/ns) -68: Performance: 1306.687 0.018 +68: Performance: 1258.777 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file @@ -167997,9 +167953,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 2070.092 0.012 +68: Performance: 2096.153 0.011 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168017,9 +167973,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.9 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1436.780 0.017 +68: Performance: 1431.106 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168037,9 +167993,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 1314.587 0.018 +68: Performance: 1348.838 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file @@ -168125,10 +168081,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.001 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 2000.842 0.012 +68: Performance: 1986.647 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168144,9 +168103,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.1 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1407.028 0.017 +68: Performance: 1418.039 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168162,9 +168121,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.6 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1335.582 0.018 +68: Performance: 1320.976 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file @@ -168253,9 +168212,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.9 +68: Time: 0.001 0.001 192.5 68: (ns/day) (hour/ns) -68: Performance: 2125.809 0.011 +68: Performance: 2036.560 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168273,9 +168232,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 189.8 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1399.781 0.017 +68: Performance: 1379.066 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168293,9 +168252,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.3 +68: Time: 0.001 0.001 190.9 68: (ns/day) (hour/ns) -68: Performance: 1360.088 0.018 +68: Performance: 1256.352 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file @@ -168372,9 +168331,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 196.2 +68: Time: 0.014 0.007 199.3 68: (ns/day) (hour/ns) -68: Performance: 1392.539 0.017 +68: Performance: 208.023 0.115 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168390,9 +168349,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 194.8 +68: Time: 0.001 0.001 194.7 68: (ns/day) (hour/ns) -68: Performance: 1037.700 0.023 +68: Performance: 1018.261 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168408,13 +168367,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.0 +68: Time: 0.002 0.001 192.1 68: (ns/day) (hour/ns) -68: Performance: 975.326 0.025 +68: Performance: 990.431 0.024 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (17 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -168489,9 +168448,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.9 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 1538.226 0.016 +68: Performance: 1362.963 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168509,9 +168468,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 193.9 +68: Time: 0.001 0.001 193.8 68: (ns/day) (hour/ns) -68: Performance: 1050.061 0.023 +68: Performance: 1024.981 0.023 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168529,9 +168488,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.6 +68: Time: 0.002 0.001 191.8 68: (ns/day) (hour/ns) -68: Performance: 967.801 0.025 +68: Performance: 936.941 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file @@ -168608,9 +168567,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 196.2 +68: Time: 0.003 0.002 197.3 68: (ns/day) (hour/ns) -68: Performance: 1391.910 0.017 +68: Performance: 894.525 0.027 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168626,9 +168585,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.2 +68: Time: 0.002 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 952.816 0.025 +68: Performance: 985.642 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -168644,13 +168603,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.002 0.001 192.3 68: (ns/day) (hour/ns) -68: Performance: 915.635 0.026 +68: Performance: 868.573 0.028 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (11 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (13 ms) 68: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -168725,9 +168684,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.1 +68: Time: 0.002 0.001 195.4 68: (ns/day) (hour/ns) -68: Performance: 1465.412 0.016 +68: Performance: 1423.756 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168745,9 +168704,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.1 +68: Time: 0.002 0.001 194.4 68: (ns/day) (hour/ns) -68: Performance: 954.490 0.025 +68: Performance: 967.227 0.025 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 68: @@ -168765,14 +168724,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.3 +68: Time: 0.002 0.001 191.4 68: (ns/day) (hour/ns) -68: Performance: 945.908 0.025 +68: Performance: 944.265 0.025 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) -68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (87 ms total) +68: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (95 ms total) 68: 68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -168858,9 +168817,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.2 +68: Time: 0.001 0.001 192.0 68: (ns/day) (hour/ns) -68: Performance: 1858.960 0.013 +68: Performance: 1887.437 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -168879,7 +168838,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 189.9 68: (ns/day) (hour/ns) -68: Performance: 1355.566 0.018 +68: Performance: 1306.687 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -168896,9 +168855,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.8 +68: Time: 0.001 0.001 190.6 68: (ns/day) (hour/ns) -68: Performance: 1270.051 0.019 +68: Performance: 1296.300 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file @@ -168986,9 +168945,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 195.7 +68: Time: 0.003 0.002 197.0 68: (ns/day) (hour/ns) -68: Performance: 1514.776 0.016 +68: Performance: 977.097 0.025 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169005,9 +168964,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.8 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 998.314 0.024 +68: Performance: 933.989 0.026 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -169024,14 +168983,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.8 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 966.941 0.025 +68: Performance: 955.888 0.025 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (11 ms) -68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (21 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +68: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (23 ms total) 68: 68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169106,9 +169065,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.5 +68: Time: 0.003 0.001 195.2 68: (ns/day) (hour/ns) -68: Performance: 1912.634 0.013 +68: Performance: 1128.934 0.021 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169124,9 +169083,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.2 +68: Time: 0.001 0.001 190.1 68: (ns/day) (hour/ns) -68: Performance: 1387.868 0.017 +68: Performance: 1342.177 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169142,13 +169101,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.001 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 1261.699 0.019 +68: Performance: 1188.157 0.020 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (10 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (11 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -169221,9 +169180,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.4 +68: Time: 0.001 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 1955.123 0.012 +68: Performance: 1958.853 0.012 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169238,13 +169197,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.1 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 1303.033 0.018 +68: Performance: 1340.522 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169260,9 +169216,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.5 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 1286.584 0.019 +68: Performance: 1314.058 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file @@ -169351,7 +169307,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.001 0.001 192.4 68: (ns/day) (hour/ns) -68: Performance: 1939.123 0.012 +68: Performance: 1912.634 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169367,9 +169323,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 188.3 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 606.112 0.040 +68: Performance: 1399.181 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169385,13 +169341,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 189.5 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 587.762 0.041 +68: Performance: 1308.259 0.018 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (10 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -169473,10 +169429,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 11 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 191.1 +68: Time: 0.001 0.001 187.8 68: (ns/day) (hour/ns) -68: Performance: 1047.542 0.023 +68: Performance: 1882.247 0.013 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169492,9 +169451,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.2 +68: Time: 0.001 0.001 190.2 68: (ns/day) (hour/ns) -68: Performance: 746.166 0.032 +68: Performance: 1369.799 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169510,13 +169469,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.5 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 760.077 0.032 +68: Performance: 1276.513 0.019 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (24 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -169589,9 +169548,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.6 +68: Time: 0.002 0.001 195.3 68: (ns/day) (hour/ns) -68: Performance: 738.592 0.032 +68: Performance: 1456.750 0.016 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169607,9 +169566,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.0 +68: Time: 0.002 0.001 194.5 68: (ns/day) (hour/ns) -68: Performance: 603.980 0.040 +68: Performance: 893.070 0.027 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169625,13 +169584,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.6 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 551.766 0.043 +68: Performance: 925.246 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (21 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -169704,9 +169663,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.9 +68: Time: 0.003 0.001 196.9 68: (ns/day) (hour/ns) -68: Performance: 1131.007 0.021 +68: Performance: 1017.943 0.024 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169722,9 +169681,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.8 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 757.253 0.032 +68: Performance: 936.403 0.026 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169742,11 +169701,11 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 695.859 0.034 +68: Performance: 941.811 0.025 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (20 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (12 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 68: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 68: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -169821,9 +169780,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.7 +68: Time: 0.002 0.001 196.1 68: (ns/day) (hour/ns) -68: Performance: 1069.919 0.022 +68: Performance: 1245.823 0.019 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169838,10 +169797,13 @@ 68: 68: Writing final coordinates. 68: +68: NOTE: 10 % of the run time was spent in pair search, +68: you might want to increase nstlist (this has no effect on accuracy) +68: 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 195.1 68: (ns/day) (hour/ns) -68: Performance: 720.135 0.033 +68: Performance: 817.416 0.029 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169857,14 +169819,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 192.1 +68: Time: 0.002 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 677.924 0.035 +68: Performance: 872.756 0.027 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (15 ms) -68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (123 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) +68: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (77 ms total) 68: 68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 68: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -169947,9 +169909,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 196.1 +68: Time: 0.017 0.009 199.2 68: (ns/day) (hour/ns) -68: Performance: 869.404 0.028 +68: Performance: 171.047 0.140 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169967,7 +169929,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 195.0 68: (ns/day) (hour/ns) -68: Performance: 614.448 0.039 +68: Performance: 707.942 0.034 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -169983,14 +169945,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 192.3 +68: Time: 0.002 0.001 191.6 68: (ns/day) (hour/ns) -68: Performance: 558.092 0.043 +68: Performance: 736.394 0.033 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (18 ms) -68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (18 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (21 ms) +68: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (21 ms total) 68: 68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170094,9 +170056,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.8 +68: Time: 0.002 0.001 193.2 68: (ns/day) (hour/ns) -68: Performance: 1463.672 0.016 +68: Performance: 1308.259 0.018 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170112,13 +170074,10 @@ 68: 68: Writing final coordinates. 68: -68: NOTE: 10 % of the run time was spent in pair search, -68: you might want to increase nstlist (this has no effect on accuracy) -68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 190.3 +68: Time: 0.001 0.001 190.3 68: (ns/day) (hour/ns) -68: Performance: 847.361 0.028 +68: Performance: 1077.822 0.022 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170135,13 +170094,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 189.6 +68: Time: 0.001 0.001 190.0 68: (ns/day) (hour/ns) -68: Performance: 938.288 0.026 +68: Performance: 1159.435 0.021 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (19 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (12 ms) 68: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -170243,9 +170202,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.2 +68: Time: 0.002 0.001 194.9 68: (ns/day) (hour/ns) -68: Performance: 1081.185 0.022 +68: Performance: 1403.324 0.017 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170262,9 +170221,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 194.1 +68: Time: 0.002 0.001 194.0 68: (ns/day) (hour/ns) -68: Performance: 755.850 0.032 +68: Performance: 929.729 0.026 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI thread @@ -170283,16 +170242,16 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.002 0.001 191.9 68: (ns/day) (hour/ns) -68: Performance: 745.825 0.032 +68: Performance: 914.351 0.026 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (15 ms) -68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (35 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) +68: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total) 68: 68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -68: Setting the AWH bias MC random seed to -51842 +68: Setting the AWH bias MC random seed to -301990405 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170323,7 +170282,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to 2147057659 +68: Setting the AWH bias MC random seed to -136589417 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170407,9 +170366,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 194.2 +68: Time: 0.004 0.002 194.4 68: (ns/day) (hour/ns) -68: Performance: 662.358 0.036 +68: Performance: 668.250 0.036 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170425,9 +170384,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 191.5 +68: Time: 0.003 0.001 191.7 68: (ns/day) (hour/ns) -68: Performance: 565.348 0.042 +68: Performance: 584.392 0.041 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170443,15 +170402,15 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 193.8 +68: Time: 0.003 0.001 184.9 68: (ns/day) (hour/ns) -68: Performance: 390.504 0.061 +68: Performance: 555.431 0.043 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (38 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (34 ms) 68: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -68: Setting the AWH bias MC random seed to 1845459967 +68: Setting the AWH bias MC random seed to -86067145 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170482,7 +170441,7 @@ 68: 3 1 0 158.667 deg 0.000 deg 68: 68: There were 3 NOTEs -68: Setting the AWH bias MC random seed to -143165602 +68: Setting the AWH bias MC random seed to 1876852671 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 68: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -170566,9 +170525,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 194.1 +68: Time: 0.004 0.002 193.9 68: (ns/day) (hour/ns) -68: Performance: 718.102 0.033 +68: Performance: 763.205 0.031 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170586,7 +170545,7 @@ 68: Core t (s) Wall t (s) (%) 68: Time: 0.003 0.001 191.5 68: (ns/day) (hour/ns) -68: Performance: 541.326 0.044 +68: Performance: 575.219 0.042 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170602,14 +170561,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.002 192.1 +68: Time: 0.003 0.001 192.2 68: (ns/day) (hour/ns) -68: Performance: 513.459 0.047 +68: Performance: 520.423 0.046 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) -68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (72 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (33 ms) +68: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (68 ms total) 68: 68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 68: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -170706,9 +170665,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.007 0.004 198.1 +68: Time: 0.017 0.008 198.8 68: (ns/day) (hour/ns) -68: Performance: 388.877 0.062 +68: Performance: 176.719 0.136 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170724,9 +170683,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.5 +68: Time: 0.007 0.004 197.5 68: (ns/day) (hour/ns) -68: Performance: 308.561 0.078 +68: Performance: 206.423 0.116 68: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 68: Using 1 MPI thread 68: Using 2 OpenMP threads @@ -170742,14 +170701,14 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 194.4 +68: Time: 0.007 0.003 194.1 68: (ns/day) (hour/ns) -68: Performance: 304.955 0.079 +68: Performance: 224.667 0.107 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (43 ms) -68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (43 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (62 ms) +68: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (62 ms total) 68: 68: [----------] 3 tests from Checking/InitialConstraintsTest 68: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -170780,7 +170739,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1092685831 +68: Setting the LD random seed to -4489745 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -170807,11 +170766,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 186.4 +68: Time: 0.001 0.001 185.5 68: (ns/day) (hour/ns) -68: Performance: 361.845 0.066 +68: Performance: 296.069 0.081 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (6 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/1 68: Number of degrees of freedom in T-Coupling group rest is 11.00 68: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -170840,7 +170799,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -38535201 +68: Setting the LD random seed to -235145861 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -170867,11 +170826,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 192.3 +68: Time: 0.002 0.001 193.5 68: (ns/day) (hour/ns) -68: Performance: 269.835 0.089 +68: Performance: 179.134 0.134 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (6 ms) 68: [ RUN ] Checking/InitialConstraintsTest.Works/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -170906,7 +170865,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -168083697 +68: Setting the LD random seed to 2063227862 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -170933,17 +170892,17 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.000 186.9 +68: Time: 0.001 0.001 186.5 68: (ns/day) (hour/ns) -68: Performance: 367.533 0.065 +68: Performance: 319.144 0.075 68: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) -68: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total) +68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (5 ms) +68: [----------] 3 tests from Checking/InitialConstraintsTest (18 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 76 tests from 13 test suites ran. (1497 ms total) +68: [==========] 76 tests from 13 test suites ran. (1555 ms total) 68: [ PASSED ] 76 tests. -68/92 Test #68: MdrunIOTests .............................. Passed 1.51 sec +68/92 Test #68: MdrunIOTests .............................. Passed 1.58 sec test 69 Start 69: MdrunTestsOneRank @@ -170994,7 +170953,7 @@ 69: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 69: starting mdrun 'Channel_coco in octane membrane' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to 2098580959 +69: Setting the LD random seed to -297018505 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171038,13 +170997,13 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 33 % of the run time was spent in pair search, +69: NOTE: 39 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.270 0.135 199.9 +69: Time: 0.337 0.168 199.9 69: (ns/day) (hour/ns) -69: Performance: 9.602 2.500 +69: Performance: 7.696 3.119 69: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 69: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 69: @@ -171073,11 +171032,11 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.222 0.111 199.9 +69: Time: 0.232 0.116 199.9 69: (ns/day) (hour/ns) -69: Performance: 11.645 2.061 -69: [ OK ] CompelTest.SwapCanRun (542 ms) -69: [----------] 1 test from CompelTest (542 ms total) +69: Performance: 11.158 2.151 +69: [ OK ] CompelTest.SwapCanRun (603 ms) +69: [----------] 1 test from CompelTest (603 ms total) 69: 69: [----------] 6 tests from BondedInteractionsTest 69: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -171123,10 +171082,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.9 +69: Time: 0.000 0.000 184.2 69: (ns/day) (hour/ns) -69: Performance: 502.618 0.048 -69: Setting the LD random seed to -1078501633 +69: Performance: 461.053 0.052 +69: Setting the LD random seed to -1153 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171175,14 +171134,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.7 +69: Time: 0.000 0.000 183.2 69: (ns/day) (hour/ns) -69: Performance: 527.493 0.045 -69: Setting the LD random seed to -295320 +69: Performance: 490.376 0.049 +69: Setting the LD random seed to -1082459682 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171191,7 +171150,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) +69: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalAngleWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -171231,14 +171190,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 185.3 +69: Time: 0.000 0.000 184.1 69: (ns/day) (hour/ns) -69: Performance: 484.476 0.050 -69: Setting the LD random seed to 1588973523 +69: Performance: 487.080 0.049 +69: Setting the LD random seed to -595892930 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171291,10 +171250,10 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.8 +69: Time: 0.000 0.000 183.8 69: (ns/day) (hour/ns) -69: Performance: 511.125 0.047 -69: Setting the LD random seed to 1807319030 +69: Performance: 514.755 0.047 +69: Setting the LD random seed to -353516773 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171303,7 +171262,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) +69: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 69: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -171343,14 +171302,14 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 183.2 +69: Time: 0.000 0.000 183.9 69: (ns/day) (hour/ns) -69: Performance: 514.755 0.047 -69: Setting the LD random seed to -276824965 +69: Performance: 512.571 0.047 +69: Setting the LD random seed to -172621825 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171399,14 +171358,11 @@ 69: Reading frames from gro file 'A single butane', 4 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 18 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.0 +69: Time: 0.015 0.008 198.9 69: (ns/day) (hour/ns) -69: Performance: 516.958 0.046 -69: Setting the LD random seed to -56674865 +69: Performance: 11.317 2.121 +69: Setting the LD random seed to -1208064646 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171415,8 +171371,8 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (3 ms) -69: [----------] 6 tests from BondedInteractionsTest (22 ms total) +69: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +69: [----------] 6 tests from BondedInteractionsTest (31 ms total) 69: 69: [----------] 2 tests from BoxDeformationTest 69: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -171451,21 +171407,21 @@ 69: starting mdrun 'Argon' 69: 0 steps, 0.0 ps. 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 24 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 161.8 +69: Time: 0.000 0.000 159.5 69: (ns/day) (hour/ns) -69: Performance: 1125.428 0.021 +69: Performance: 1212.000 0.020 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1212948613 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1444946075 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: -69: Setting gen_seed to -339764230 +69: Setting gen_seed to -6389779 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -171498,7 +171454,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 20 steps, 0.0 ps. -69: Setting the LD random seed to -1089568789 +69: Setting the LD random seed to -1208074599 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171519,12 +171475,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.110 0.055 199.7 +69: Time: 0.119 0.060 199.7 69: (ns/day) (hour/ns) -69: Performance: 65.787 0.365 +69: Performance: 60.823 0.395 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (300 ms) -69: [----------] 2 tests from BoxDeformationTest (304 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (330 ms) +69: [----------] 2 tests from BoxDeformationTest (334 ms total) 69: 69: [----------] 1 test from PositionRestraintCommTest 69: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -171573,7 +171529,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Channel_coco in octane membrane' 69: 10 steps, 0.0 ps. -69: Setting the LD random seed to -33805 +69: Setting the LD random seed to -211943642 69: 69: Generated 330891 of the 330891 non-bonded parameter combinations 69: @@ -171612,16 +171568,16 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.546 0.273 200.0 +69: Time: 0.447 0.224 199.9 69: (ns/day) (hour/ns) -69: Performance: 6.962 3.447 +69: Performance: 8.504 2.822 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (564 ms) -69: [----------] 1 test from PositionRestraintCommTest (564 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (558 ms) +69: [----------] 1 test from PositionRestraintCommTest (558 ms total) 69: 69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -171659,7 +171615,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -807420105 +69: Setting the LD random seed to -1084121091 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171682,9 +171638,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.006 0.003 196.6 +69: Time: 0.018 0.009 199.0 69: (ns/day) (hour/ns) -69: Performance: 150.057 0.160 +69: Performance: 48.493 0.495 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -171719,7 +171675,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -546440614 +69: Setting the LD random seed to 1040116735 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171742,9 +171698,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 195.1 +69: Time: 0.004 0.002 195.5 69: (ns/day) (hour/ns) -69: Performance: 250.961 0.096 +69: Performance: 233.317 0.103 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -171752,7 +171708,7 @@ 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (30 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (38 ms) 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -171788,7 +171744,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to 1073508350 +69: Setting the LD random seed to -33554977 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171811,9 +171767,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.002 196.3 +69: Time: 0.006 0.003 197.2 69: (ns/day) (hour/ns) -69: Performance: 178.710 0.134 +69: Performance: 135.543 0.177 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -171850,7 +171806,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'UNNAMED in water' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1241653493 +69: Setting the LD random seed to -1711411781 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -171873,17 +171829,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 195.3 +69: Time: 0.005 0.002 196.1 69: (ns/day) (hour/ns) -69: Performance: 232.062 0.103 +69: Performance: 181.448 0.132 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (27 ms) -69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (58 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (29 ms) +69: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (67 ms total) 69: 69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 69: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -171914,7 +171870,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -630227213 +69: Setting the LD random seed to -51654021 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171931,9 +171887,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 187.1 +69: Time: 0.001 0.001 187.9 69: (ns/day) (hour/ns) -69: Performance: 731.506 0.033 +69: Performance: 661.533 0.036 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 69: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -171963,7 +171919,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'spc2' 69: 4 steps, 0.0 ps. -69: Setting the LD random seed to -1481197614 +69: Setting the LD random seed to -538574987 69: 69: Generated 3 of the 3 non-bonded parameter combinations 69: @@ -171980,17 +171936,17 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 188.4 +69: Time: 0.001 0.001 188.2 69: (ns/day) (hour/ns) -69: Performance: 631.338 0.038 +69: Performance: 643.444 0.037 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 69: 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (11 ms) -69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (11 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +69: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 69: 69: [----------] 12 tests from FreezeWorks/FreezeGroupTest 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -172069,9 +172025,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.7 +69: Time: 0.002 0.001 192.3 69: (ns/day) (hour/ns) -69: Performance: 890.874 0.027 +69: Performance: 774.701 0.031 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (10 ms) @@ -172150,9 +172106,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.3 +69: Time: 0.002 0.001 191.9 69: (ns/day) (hour/ns) -69: Performance: 892.825 0.027 +69: Performance: 788.752 0.030 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (10 ms) @@ -172232,12 +172188,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.6 +69: Time: 0.002 0.001 191.5 69: (ns/day) (hour/ns) -69: Performance: 927.350 0.026 +69: Performance: 779.143 0.031 69: 69: -69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) +69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (10 ms) 69: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -172314,9 +172270,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.9 +69: Time: 0.002 0.001 192.4 69: (ns/day) (hour/ns) -69: Performance: 853.793 0.028 +69: Performance: 756.200 0.032 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (10 ms) @@ -172395,9 +172351,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.1 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 865.346 0.028 +69: Performance: 697.944 0.034 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (10 ms) @@ -172476,9 +172432,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.0 +69: Time: 0.002 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 877.925 0.027 +69: Performance: 748.563 0.032 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (13 ms) @@ -172553,9 +172509,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 193.0 +69: Time: 0.002 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 716.024 0.034 +69: Performance: 739.399 0.032 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (13 ms) @@ -172629,13 +172585,10 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 26 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 193.7 +69: Time: 0.002 0.001 193.0 69: (ns/day) (hour/ns) -69: Performance: 649.182 0.037 +69: Performance: 722.048 0.033 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (13 ms) @@ -172708,9 +172661,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.5 +69: Time: 0.002 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 899.722 0.027 +69: Performance: 780.634 0.031 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (28 ms) @@ -172783,9 +172736,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.5 +69: Time: 0.002 0.001 192.2 69: (ns/day) (hour/ns) -69: Performance: 868.573 0.028 +69: Performance: 820.088 0.029 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (28 ms) @@ -172858,13 +172811,13 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.8 +69: Time: 0.002 0.001 192.6 69: (ns/day) (hour/ns) -69: Performance: 881.484 0.027 +69: Performance: 755.674 0.032 69: 69: 69: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (28 ms) -69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (175 ms total) +69: [----------] 12 tests from FreezeWorks/FreezeGroupTest (177 ms total) 69: 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -172910,7 +172863,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -35741698 +69: Setting gen_seed to 1836965871 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -172919,9 +172872,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 188.9 +69: Time: 0.001 0.001 189.1 69: (ns/day) (hour/ns) -69: Performance: 2773.377 0.009 +69: Performance: 2550.032 0.009 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 @@ -172966,7 +172919,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -1665814729 +69: Setting gen_seed to -1103102977 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -172975,9 +172928,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 188.9 +69: Time: 0.001 0.001 189.0 69: (ns/day) (hour/ns) -69: Performance: 2643.023 0.009 +69: Performance: 2578.254 0.009 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 @@ -173023,7 +172976,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -42688513 +69: Setting gen_seed to -72426872 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173032,9 +172985,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.6 +69: Time: 0.001 0.001 189.8 69: (ns/day) (hour/ns) -69: Performance: 2571.140 0.009 +69: Performance: 2460.574 0.010 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 69: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 @@ -173079,7 +173032,7 @@ 69: 69: Excluding 2 bonded neighbours molecule type 'SOL' 69: -69: Setting gen_seed to -469893123 +69: Setting gen_seed to -135268633 69: 69: Velocities were taken from a Maxwell distribution at 0 K 69: @@ -173088,19 +173041,19 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.4 +69: Time: 0.001 0.001 189.8 69: (ns/day) (hour/ns) -69: Performance: 2558.032 0.009 +69: Performance: 2296.825 0.010 69: 69: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) 69: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 29 tests from 8 test suites ran. (1750 ms total) +69: [==========] 29 tests from 8 test suites ran. (1858 ms total) 69: [ PASSED ] 28 tests. 69: [ SKIPPED ] 1 test, listed below: 69: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -69/92 Test #69: MdrunTestsOneRank ......................... Passed 1.77 sec +69/92 Test #69: MdrunTestsOneRank ......................... Passed 1.88 sec test 70 Start 70: MdrunTestsTwoRanks @@ -173151,7 +173104,7 @@ 70: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 70: starting mdrun 'Channel_coco in octane membrane' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to 1006499667 +70: Setting the LD random seed to -72949825 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173198,19 +173151,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 4.4%. -70: The balanceable part of the MD step is 24%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 1.1%. +70: Average load imbalance: 9.7%. +70: The balanceable part of the MD step is 20%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 1.9%. 70: 70: -70: NOTE: 4 % of the run time was spent in domain decomposition, -70: 31 % of the run time was spent in pair search, +70: NOTE: 5 % of the run time was spent in domain decomposition, +70: 27 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.626 0.157 399.8 +70: Time: 0.599 0.150 399.8 70: (ns/day) (hour/ns) -70: Performance: 8.276 2.900 +70: Performance: 8.647 2.775 70: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 70: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 70: @@ -173235,15 +173188,15 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent in pair search, +70: NOTE: 23 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.411 0.103 399.7 +70: Time: 0.471 0.118 399.7 70: (ns/day) (hour/ns) -70: Performance: 12.596 1.905 -70: [ OK ] CompelTest.SwapCanRun (563 ms) -70: [----------] 1 test from CompelTest (564 ms total) +70: Performance: 10.988 2.184 +70: [ OK ] CompelTest.SwapCanRun (606 ms) +70: [----------] 1 test from CompelTest (606 ms total) 70: 70: [----------] 6 tests from BondedInteractionsTest 70: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -173285,15 +173238,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 19 % of the run time was spent in domain decomposition, -70: 13 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 376.1 +70: Time: 0.001 0.000 374.8 70: (ns/day) (hour/ns) -70: Performance: 336.167 0.071 -70: Setting the LD random seed to -76198930 +70: Performance: 223.077 0.108 +70: Setting the LD random seed to -269692933 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173302,7 +173255,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +70: [ OK ] BondedInteractionsTest.NormalBondWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -173342,15 +173295,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, +70: NOTE: 20 % of the run time was spent in domain decomposition, 70: 13 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 374.3 +70: Time: 0.001 0.000 373.8 70: (ns/day) (hour/ns) -70: Performance: 363.478 0.066 -70: Setting the LD random seed to -1658920974 +70: Performance: 224.876 0.107 +70: Setting the LD random seed to -273090411 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173359,7 +173312,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +70: [ OK ] BondedInteractionsTest.TabulatedBondWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.NormalAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -173399,15 +173352,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 21 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 373.5 +70: Time: 0.001 0.000 372.1 70: (ns/day) (hour/ns) -70: Performance: 378.473 0.063 -70: Setting the LD random seed to 2013003007 +70: Performance: 239.992 0.100 +70: Setting the LD random seed to -13109314 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173416,7 +173369,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) +70: [ OK ] BondedInteractionsTest.NormalAngleWorks (8 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -173456,15 +173409,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 24 % of the run time was spent in domain decomposition, +70: 15 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 373.9 +70: Time: 0.001 0.000 377.7 70: (ns/day) (hour/ns) -70: Performance: 384.089 0.062 -70: Setting the LD random seed to -547504503 +70: Performance: 306.071 0.078 +70: Setting the LD random seed to -18893506 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173473,7 +173426,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (21 ms) +70: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (9 ms) 70: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -173513,15 +173466,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 20 % of the run time was spent in domain decomposition, -70: 14 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in domain decomposition, +70: 12 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 373.6 +70: Time: 0.002 0.000 376.4 70: (ns/day) (hour/ns) -70: Performance: 349.458 0.069 -70: Setting the LD random seed to 2147454967 +70: Performance: 180.069 0.133 +70: Setting the LD random seed to -289972321 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173530,7 +173483,7 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +70: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) 70: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -173570,15 +173523,15 @@ 70: Reading frames from gro file 'A single butane', 4 atoms. 70: Reading frame 0 time 0.000 Last frame 0 time 0.000 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 15 % of the run time was spent in pair search, +70: NOTE: 21 % of the run time was spent in domain decomposition, +70: 11 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 376.9 +70: Time: 0.002 0.000 376.1 70: (ns/day) (hour/ns) -70: Performance: 343.822 0.070 -70: Setting the LD random seed to -1476403397 +70: Performance: 176.602 0.136 +70: Setting the LD random seed to 1538187246 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -173587,8 +173540,8 @@ 70: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (5 ms) -70: [----------] 6 tests from BondedInteractionsTest (45 ms total) +70: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (11 ms) +70: [----------] 6 tests from BondedInteractionsTest (59 ms total) 70: 70: [----------] 2 tests from BoxDeformationTest 70: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -173623,27 +173576,27 @@ 70: starting mdrun 'Argon' 70: 0 steps, 0.0 ps. 70: -70: NOTE: 24 % of the run time was spent in domain decomposition, -70: 20 % of the run time was spent in pair search, +70: NOTE: 26 % of the run time was spent in domain decomposition, +70: 18 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 312.8 +70: Time: 0.001 0.000 284.6 70: (ns/day) (hour/ns) -70: Performance: 840.320 0.029 +70: Performance: 608.544 0.039 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1207680926 +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1208027508 70: 70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: -70: Setting gen_seed to 2142239151 +70: Setting gen_seed to 1127934330 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) +70: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (9 ms) 70: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -173671,7 +173624,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 20 steps, 0.0 ps. -70: Setting the LD random seed to -34161749 +70: Setting the LD random seed to -189333773 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173694,23 +173647,18 @@ 70: 70: Dynamic load balancing report: 70: DLB got disabled because it was unsuitable to use. -70: Average load imbalance: 13.2%. -70: The balanceable part of the MD step is 56%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 7.4%. +70: Average load imbalance: 6.1%. +70: The balanceable part of the MD step is 62%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.8%. 70: -70: NOTE: 7.4 % of the available CPU time was lost due to load imbalance -70: in the domain decomposition. -70: You can consider manually changing the decomposition (option -dd); -70: e.g. by using fewer domains along the box dimension in which there is -70: considerable inhomogeneity in the simulated system. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.154 0.039 399.1 +70: Time: 0.147 0.037 398.7 70: (ns/day) (hour/ns) -70: Performance: 94.124 0.255 +70: Performance: 98.621 0.243 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (272 ms) -70: [----------] 2 tests from BoxDeformationTest (277 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (324 ms) +70: [----------] 2 tests from BoxDeformationTest (334 ms total) 70: 70: [----------] 1 test from PositionRestraintCommTest 70: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -173759,7 +173707,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'Channel_coco in octane membrane' 70: 10 steps, 0.0 ps. -70: Setting the LD random seed to -117867329 +70: Setting the LD random seed to -17219591 70: 70: Generated 330891 of the 330891 non-bonded parameter combinations 70: @@ -173805,12 +173753,12 @@ 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.669 0.167 399.8 +70: Time: 0.743 0.186 399.8 70: (ns/day) (hour/ns) -70: Performance: 11.363 2.112 +70: Performance: 10.223 2.348 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (484 ms) -70: [----------] 1 test from PositionRestraintCommTest (484 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (519 ms) +70: [----------] 1 test from PositionRestraintCommTest (519 ms total) 70: 70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -173848,7 +173796,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -1010304329 +70: Setting the LD random seed to 930479197 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -173870,13 +173818,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.010 0.003 385.9 +70: Time: 0.039 0.010 397.1 70: (ns/day) (hour/ns) -70: Performance: 170.560 0.141 +70: Performance: 43.937 0.546 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -173911,7 +173856,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -162137537 +70: Setting the LD random seed to -562053121 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -173933,17 +173878,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in domain decomposition, -70: 2 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: -70: NOTE: 13 % of the run time was spent communicating energies, +70: NOTE: 23 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.008 0.002 388.6 +70: Time: 0.012 0.003 385.3 70: (ns/day) (hour/ns) -70: Performance: 200.015 0.120 +70: Performance: 133.747 0.179 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -173951,7 +173892,7 @@ 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (49 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (57 ms) 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -173987,7 +173928,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -541066542 +70: Setting the LD random seed to -1151362369 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174009,13 +173950,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 12 % of the run time was spent communicating energies, +70: NOTE: 8 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.011 0.003 391.1 +70: Time: 0.011 0.003 391.6 70: (ns/day) (hour/ns) -70: Performance: 151.608 0.158 +70: Performance: 149.778 0.160 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174052,7 +173993,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'UNNAMED in water' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -536870943 +70: Setting the LD random seed to -691023873 70: 70: Generated 2211 of the 2211 non-bonded parameter combinations 70: @@ -174074,21 +174015,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 17 % of the run time was spent communicating energies, +70: NOTE: 13 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.001 385.1 +70: Time: 0.008 0.002 388.1 70: (ns/day) (hour/ns) -70: Performance: 288.640 0.083 +70: Performance: 206.536 0.116 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (34 ms) -70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (84 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (40 ms) +70: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (98 ms total) 70: 70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 70: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -174119,7 +174060,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -8649 +70: Setting the LD random seed to -19540241 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174135,13 +174076,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 30 % of the run time was spent communicating energies, +70: NOTE: 26 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 372.0 +70: Time: 0.003 0.001 375.8 70: (ns/day) (hour/ns) -70: Performance: 677.234 0.035 +70: Performance: 544.617 0.044 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 70: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -174171,7 +174112,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 4 steps, 0.0 ps. -70: Setting the LD random seed to -135403013 +70: Setting the LD random seed to -67190850 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -174187,21 +174128,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 34 % of the run time was spent communicating energies, +70: NOTE: 29 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 373.2 +70: Time: 0.003 0.001 378.1 70: (ns/day) (hour/ns) -70: Performance: 379.186 0.063 +70: Performance: 474.454 0.051 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 70: 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (15 ms) -70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (15 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (12 ms) +70: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (12 ms total) 70: 70: [----------] 12 tests from FreezeWorks/FreezeGroupTest 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -174282,31 +174223,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 24.4%. -70: The balanceable part of the MD step is 41%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.9%. +70: Average load imbalance: 31.6%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 13.2%. 70: -70: NOTE: 9.9 % of the available CPU time was lost due to load imbalance +70: NOTE: 13.2 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 11 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 23 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 384.8 +70: Time: 0.005 0.001 389.3 70: (ns/day) (hour/ns) -70: Performance: 609.909 0.039 +70: Performance: 570.241 0.042 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (13 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -174384,31 +174325,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 32.6%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 13.9%. +70: Average load imbalance: 27.5%. +70: The balanceable part of the MD step is 41%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 11.3%. 70: -70: NOTE: 13.9 % of the available CPU time was lost due to load imbalance +70: NOTE: 11.3 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 10 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 15 % of the run time was spent communicating energies, +70: NOTE: 20 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.002 370.7 +70: Time: 0.006 0.001 380.6 70: (ns/day) (hour/ns) -70: Performance: 423.708 0.057 +70: Performance: 528.605 0.045 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (15 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -174487,31 +174428,31 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 21.9%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 9.7%. +70: Average load imbalance: 30.7%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 12.8%. 70: -70: NOTE: 9.7 % of the available CPU time was lost due to load imbalance +70: NOTE: 12.8 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 10 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 12 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 22 % of the run time was spent communicating energies, +70: NOTE: 16 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 386.1 +70: Time: 0.006 0.002 385.7 70: (ns/day) (hour/ns) -70: Performance: 579.512 0.041 +70: Performance: 483.973 0.050 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (11 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (16 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -174590,28 +174531,28 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 23.6%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 10.3%. +70: Average load imbalance: 24.0%. +70: The balanceable part of the MD step is 43%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.4%. 70: -70: NOTE: 10.3 % of the available CPU time was lost due to load imbalance +70: NOTE: 10.4 % of the available CPU time was lost due to load imbalance 70: in the domain decomposition. 70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 70: You can also consider manually changing the decomposition (option -dd); 70: e.g. by using fewer domains along the box dimension in which there is 70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 10 % of the run time was spent in domain decomposition, -70: 5 % of the run time was spent in pair search, +70: NOTE: 14 % of the run time was spent in domain decomposition, +70: 4 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 22 % of the run time was spent communicating energies, +70: NOTE: 18 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.001 383.4 +70: Time: 0.006 0.002 385.1 70: (ns/day) (hour/ns) -70: Performance: 554.864 0.043 +70: Performance: 507.073 0.047 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (14 ms) @@ -174692,13 +174633,19 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 8.7%. -70: The balanceable part of the MD step is 49%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 4.2%. +70: Average load imbalance: 23.6%. +70: The balanceable part of the MD step is 46%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 10.9%. 70: +70: NOTE: 10.9 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 12 % of the run time was spent in domain decomposition, -70: 4 % of the run time was spent in pair search, +70: NOTE: 10 % of the run time was spent in domain decomposition, +70: 5 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: NOTE: 20 % of the run time was spent communicating energies, @@ -174707,7 +174654,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.005 0.001 385.4 70: (ns/day) (hour/ns) -70: Performance: 627.029 0.038 +70: Performance: 551.300 0.044 70: 70: 70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (13 ms) @@ -174785,16 +174732,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 21 % of the run time was spent communicating energies, +70: NOTE: 12 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 385.2 +70: Time: 0.007 0.002 302.5 70: (ns/day) (hour/ns) -70: Performance: 690.409 0.035 +70: Performance: 334.066 0.072 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (23 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -174865,16 +174812,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 23 % of the run time was spent communicating energies, -70: you might want to increase some nst* mdp options +70: NOTE: 75 % of the run time was spent in domain decomposition, +70: 1 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 382.7 +70: Time: 0.029 0.007 397.1 70: (ns/day) (hour/ns) -70: Performance: 703.438 0.034 +70: Performance: 108.030 0.222 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (17 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (40 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -174945,16 +174893,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 45 % of the run time was spent communicating energies, +70: NOTE: 22 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.031 0.008 391.8 +70: Time: 0.010 0.003 386.8 70: (ns/day) (hour/ns) -70: Performance: 99.090 0.242 +70: Performance: 292.642 0.082 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (28 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (35 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -175023,16 +174971,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 23 % of the run time was spent communicating energies, +70: NOTE: 27 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 370.8 +70: Time: 0.005 0.001 385.9 70: (ns/day) (hour/ns) -70: Performance: 662.635 0.036 +70: Performance: 547.184 0.044 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (38 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (64 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -175101,16 +175049,16 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 7 % of the run time was spent communicating energies, +70: NOTE: 22 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.018 0.008 226.0 +70: Time: 0.005 0.001 379.4 70: (ns/day) (hour/ns) -70: Performance: 97.850 0.245 +70: Performance: 654.195 0.037 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (41 ms) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (42 ms) 70: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -175179,17 +175127,21 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 22 % of the run time was spent communicating energies, +70: NOTE: 66 % of the run time was spent in domain decomposition, +70: 1 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: +70: NOTE: 6 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 384.0 +70: Time: 0.035 0.009 392.7 70: (ns/day) (hour/ns) -70: Performance: 748.735 0.032 +70: Performance: 87.888 0.273 70: 70: -70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (30 ms) -70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (245 ms total) +70: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (83 ms) +70: [----------] 12 tests from FreezeWorks/FreezeGroupTest (363 ms total) 70: 70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -175235,7 +175187,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -268436697 +70: Setting gen_seed to 1988097515 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175246,24 +175198,26 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 2.0%. -70: The balanceable part of the MD step is 38%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.7%. -70: +70: Average load imbalance: 20.3%. +70: The balanceable part of the MD step is 37%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 7.5%. 70: -70: NOTE: 11 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) +70: NOTE: 7.5 % of the available CPU time was lost due to load imbalance +70: in the domain decomposition. +70: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +70: You can also consider manually changing the decomposition (option -dd); +70: e.g. by using fewer domains along the box dimension in which there is +70: considerable inhomogeneity in the simulated system. 70: -70: NOTE: 28 % of the run time was spent communicating energies, +70: NOTE: 35 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 380.4 +70: Time: 0.006 0.001 386.4 70: (ns/day) (hour/ns) -70: Performance: 1733.913 0.014 +70: Performance: 1043.761 0.023 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (7 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -175306,7 +175260,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -1124406279 +70: Setting gen_seed to -624985220 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175317,24 +175271,24 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 5.2%. -70: The balanceable part of the MD step is 39%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 2.0%. +70: Average load imbalance: 0.8%. +70: The balanceable part of the MD step is 42%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 0.3%. 70: 70: -70: NOTE: 16 % of the run time was spent in domain decomposition, -70: 7 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 10 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 20 % of the run time was spent communicating energies, +70: NOTE: 18 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.001 375.4 +70: Time: 0.004 0.001 383.6 70: (ns/day) (hour/ns) -70: Performance: 1638.323 0.015 +70: Performance: 1516.443 0.016 70: -70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (6 ms) +70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -175378,7 +175332,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to 1610284735 +70: Setting gen_seed to -809588241 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175389,22 +175343,22 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.6%. -70: The balanceable part of the MD step is 44%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.7%. +70: Average load imbalance: 10.7%. +70: The balanceable part of the MD step is 45%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 4.9%. 70: 70: -70: NOTE: 12 % of the run time was spent in domain decomposition, -70: 6 % of the run time was spent in pair search, +70: NOTE: 13 % of the run time was spent in domain decomposition, +70: 7 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 24 % of the run time was spent communicating energies, +70: NOTE: 21 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 374.5 +70: Time: 0.004 0.001 383.2 70: (ns/day) (hour/ns) -70: Performance: 1846.040 0.013 +70: Performance: 1652.015 0.015 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (5 ms) 70: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 @@ -175449,7 +175403,7 @@ 70: 70: Excluding 2 bonded neighbours molecule type 'SOL' 70: -70: Setting gen_seed to -17727777 +70: Setting gen_seed to -1311265 70: 70: Velocities were taken from a Maxwell distribution at 0 K 70: @@ -175460,32 +175414,32 @@ 70: 70: Dynamic load balancing report: 70: DLB was off during the run due to low measured imbalance. -70: Average load imbalance: 1.8%. -70: The balanceable part of the MD step is 43%, load imbalance is computed from this. -70: Part of the total run time spent waiting due to load imbalance: 0.8%. +70: Average load imbalance: 7.1%. +70: The balanceable part of the MD step is 50%, load imbalance is computed from this. +70: Part of the total run time spent waiting due to load imbalance: 3.5%. 70: 70: -70: NOTE: 12 % of the run time was spent in domain decomposition, +70: NOTE: 13 % of the run time was spent in domain decomposition, 70: 6 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: -70: NOTE: 24 % of the run time was spent communicating energies, +70: NOTE: 19 % of the run time was spent communicating energies, 70: you might want to increase some nst* mdp options 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 379.1 +70: Time: 0.004 0.001 383.7 70: (ns/day) (hour/ns) -70: Performance: 1947.159 0.012 +70: Performance: 1543.353 0.016 70: 70: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) -70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (22 ms total) +70: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (24 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 29 tests from 8 test suites ran. (1798 ms total) +70: [==========] 29 tests from 8 test suites ran. (2087 ms total) 70: [ PASSED ] 28 tests. 70: [ SKIPPED ] 1 test, listed below: 70: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 1.82 sec +70/92 Test #70: MdrunTestsTwoRanks ........................ Passed 2.10 sec test 71 Start 71: MdrunSingleRankAlgorithmsTests @@ -175527,7 +175481,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Alanine dipeptide in vacuo' 71: 200 steps, 0.4 ps. -71: Setting the LD random seed to -21145609 +71: Setting the LD random seed to -144711746 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175562,11 +175516,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.020 0.010 199.1 +71: Time: 0.021 0.011 199.1 71: (ns/day) (hour/ns) -71: Performance: 3514.509 0.007 -71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (35 ms) -71: [----------] 1 test from DispersionCorrectionTest (35 ms total) +71: Performance: 3218.095 0.007 +71: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (53 ms) +71: [----------] 1 test from DispersionCorrectionTest (53 ms total) 71: 71: [----------] 1 test from OriresTest 71: [ RUN ] OriresTest.OriresCanRun @@ -175595,7 +175549,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 71: 10 steps, 0.0 ps. -71: Setting the LD random seed to -1083459761 +71: Setting the LD random seed to -360788237 71: 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: @@ -175624,11 +175578,11 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.006 0.003 197.0 +71: Time: 0.010 0.005 198.2 71: (ns/day) (hour/ns) -71: Performance: 651.564 0.037 -71: [ OK ] OriresTest.OriresCanRun (302 ms) -71: [----------] 1 test from OriresTest (302 ms total) +71: Performance: 385.072 0.062 +71: [ OK ] OriresTest.OriresCanRun (307 ms) +71: [----------] 1 test from OriresTest (307 ms total) 71: 71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -175660,7 +175614,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to -33587463 +71: Setting the LD random seed to -75497761 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175681,13 +175635,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.030 0.015 199.3 +71: Time: 0.042 0.021 199.6 71: (ns/day) (hour/ns) -71: Performance: 297.406 0.081 +71: Performance: 214.341 0.112 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 71: -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (29 ms) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (34 ms) 71: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 71: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 71: The supported numbers are > 1. @@ -175731,7 +175685,7 @@ 71: Consider using -pin on (and -pinoffset in case you run multiple jobs). 71: starting mdrun 'Dipoles' 71: 20 steps, 0.1 ps. -71: Setting the LD random seed to 922279845 +71: Setting the LD random seed to 2113665502 71: 71: Generated 1 of the 1 non-bonded parameter combinations 71: @@ -175750,18 +175704,18 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.015 0.008 199.0 +71: Time: 0.014 0.007 199.0 71: (ns/day) (hour/ns) -71: Performance: 582.992 0.041 +71: Performance: 649.973 0.037 71: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (17 ms) -71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (47 ms total) +71: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (14 ms) +71: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (49 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 5 tests from 3 test suites ran. (403 ms total) +71: [==========] 5 tests from 3 test suites ran. (436 ms total) 71: [ PASSED ] 5 tests. -71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 0.42 sec +71/92 Test #71: MdrunSingleRankAlgorithmsTests ............ Passed 0.46 sec test 72 Start 72: Minimize1RankTests @@ -175832,7 +175786,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (233 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (250 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -175897,7 +175851,7 @@ 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (230 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (244 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -175962,7 +175916,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (57 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (58 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176034,7 +175988,7 @@ 72: turning H bonds into constraints... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) +72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 72: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -176204,7 +176158,7 @@ 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (595 ms total) +72: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (626 ms total) 72: 72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -176372,7 +176326,7 @@ 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -176501,7 +176455,7 @@ 72: Excluding 3 bonded neighbours molecule type 'Glycine' 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) +72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (55 ms) 72: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -176583,12 +176537,12 @@ 72: 72: This run will generate roughly 0 Mb of data 72: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) -72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (175 ms total) +72: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (177 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 12 tests from 2 test suites ran. (789 ms total) +72: [==========] 12 tests from 2 test suites ran. (824 ms total) 72: [ PASSED ] 12 tests. -72/92 Test #72: Minimize1RankTests ........................ Passed 0.81 sec +72/92 Test #72: Minimize1RankTests ........................ Passed 0.85 sec test 73 Start 73: Minimize2RankTests @@ -176659,7 +176613,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (214 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (221 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -176724,7 +176678,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (231 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (243 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -176861,7 +176815,7 @@ 73: turning H bonds into constraints... 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (105 ms) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (58 ms) 73: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177030,8 +176984,8 @@ 73: Converted 15 Constraints with virtual sites to connections, 7 left 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (13 ms) -73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (637 ms total) +73: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (12 ms) +73: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (609 ms total) 73: 73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -177083,7 +177037,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (16 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -177171,7 +177125,7 @@ 73: Excluding 1 bonded neighbours molecule type 'Argon' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (6 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -177234,7 +177188,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (89 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (59 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -177300,7 +177254,7 @@ 73: Excluding 3 bonded neighbours molecule type 'Glycine' 73: 73: This run will generate roughly 0 Mb of data -73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (63 ms) +73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (58 ms) 73: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -177346,12 +177300,12 @@ 73: 73: This run will generate roughly 0 Mb of data 73: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (54 ms) -73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (240 ms total) +73: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (190 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 12 tests from 2 test suites ran. (892 ms total) +73: [==========] 12 tests from 2 test suites ran. (812 ms total) 73: [ PASSED ] 12 tests. -73/92 Test #73: Minimize2RankTests ........................ Passed 0.91 sec +73/92 Test #73: Minimize2RankTests ........................ Passed 0.83 sec test 74 Start 74: MdrunNonIntegratorTests @@ -177372,9 +177326,9 @@ 74: 74: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 74: total useful -74: Ewald all geom. 4xM 0.376 0.3758 2.8193 1.6756 -74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (49 ms) -74: [----------] 1 test from NonbondedBenchTest (49 ms total) +74: Ewald all geom. 4xM 0.233 0.2331 4.5461 2.7018 +74: [ OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms) +74: [----------] 1 test from NonbondedBenchTest (26 ms total) 74: 74: [----------] 5 tests from NormalModesWorks/NormalModesTest 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -177448,7 +177402,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (7 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (13 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -177529,7 +177483,7 @@ 74: Full matrix storage format, nrow=768, ncols=768 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (784 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (845 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -177601,7 +177555,7 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (237 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (259 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -177678,7 +177632,7 @@ 74: Full matrix storage format, nrow=9, ncols=9 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (229 ms) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (265 ms) 74: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -177746,8 +177700,8 @@ 74: Full matrix storage format, nrow=18, ncols=18 74: Writing eigenfrequencies - negative eigenvalues will be set to zero. 74: Cannot compute entropy when -first = 7 -74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (5 ms) -74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1264 ms total) +74: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (6 ms) +74: [----------] 5 tests from NormalModesWorks/NormalModesTest (1391 ms total) 74: 74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -177800,9 +177754,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.3 +74: Time: 0.001 0.001 192.2 74: (ns/day) (hour/ns) -74: Performance: 1952.026 0.012 +74: Performance: 1933.039 0.012 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -177818,18 +177772,18 @@ 74: trr version: GMX_trn_file (double precision) 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.9 +74: Time: 0.001 0.000 192.0 74: (ns/day) (hour/ns) -74: Performance: 4179.507 0.006 +74: Performance: 4058.362 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (6 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -177880,9 +177834,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 195.6 +74: Time: 0.002 0.001 195.8 74: (ns/day) (hour/ns) -74: Performance: 1530.963 0.016 +74: Performance: 1476.652 0.016 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -177901,9 +177855,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.5 +74: Time: 0.001 0.000 192.5 74: (ns/day) (hour/ns) -74: Performance: 4199.450 0.006 +74: Performance: 3686.771 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -177953,9 +177907,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 192.3 +74: Time: 0.001 0.001 193.2 74: (ns/day) (hour/ns) -74: Performance: 2098.295 0.011 +74: Performance: 1968.241 0.012 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 74: @@ -177971,13 +177925,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.2 +74: Time: 0.001 0.000 192.9 74: (ns/day) (hour/ns) -74: Performance: 4055.690 0.006 +74: Performance: 3913.973 0.006 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -178029,9 +177983,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.8 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1809.279 0.013 +74: Performance: 1835.695 0.013 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 74: @@ -178047,13 +178001,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 25 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.7 +74: Time: 0.001 0.000 192.4 74: (ns/day) (hour/ns) -74: Performance: 3896.644 0.006 +74: Performance: 3598.478 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -178118,9 +178072,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.1 +74: Time: 0.006 0.003 197.3 74: (ns/day) (hour/ns) -74: Performance: 512.870 0.047 +74: Performance: 462.750 0.052 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178135,18 +178089,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 31 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.8 +74: Time: 0.001 0.000 192.4 74: (ns/day) (hour/ns) -74: Performance: 3257.850 0.007 +74: Performance: 3480.561 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (236 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (259 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -178206,9 +178160,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 198.1 +74: Time: 0.007 0.003 198.2 74: (ns/day) (hour/ns) -74: Performance: 483.335 0.050 +74: Performance: 421.525 0.057 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178223,18 +178177,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 191.9 +74: Time: 0.001 0.000 192.0 74: (ns/day) (hour/ns) -74: Performance: 3802.836 0.006 +74: Performance: 3428.266 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (242 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (262 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -178288,9 +178242,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.7 +74: Time: 0.007 0.004 197.8 74: (ns/day) (hour/ns) -74: Performance: 463.342 0.052 +74: Performance: 405.462 0.059 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 74: @@ -178306,18 +178260,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 32 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.7 +74: Time: 0.001 0.000 191.6 74: (ns/day) (hour/ns) -74: Performance: 3037.768 0.008 +74: Performance: 3257.850 0.007 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (242 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (263 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -178373,9 +178327,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.004 198.3 +74: Time: 0.006 0.003 197.6 74: (ns/day) (hour/ns) -74: Performance: 335.947 0.071 +74: Performance: 473.200 0.051 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 74: @@ -178391,18 +178345,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 29 % of the run time was spent in pair search, +74: NOTE: 27 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.000 192.9 +74: Time: 0.001 0.001 192.8 74: (ns/day) (hour/ns) -74: Performance: 3157.660 0.008 +74: Performance: 2904.570 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (240 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (261 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -178487,9 +178441,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.2 +74: Time: 0.004 0.002 196.0 74: (ns/day) (hour/ns) -74: Performance: 746.015 0.032 +74: Performance: 711.549 0.034 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178506,18 +178460,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 22 % of the run time was spent in pair search, +74: NOTE: 21 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.8 +74: Time: 0.001 0.001 194.2 74: (ns/day) (hour/ns) 74: Performance: 1948.322 0.012 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (14 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (15 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -178602,9 +178556,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.6 +74: Time: 0.005 0.002 196.5 74: (ns/day) (hour/ns) -74: Performance: 677.063 0.035 +74: Performance: 628.696 0.038 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -178621,18 +178575,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 24 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.001 0.001 194.4 +74: Time: 0.002 0.001 195.1 74: (ns/day) (hour/ns) -74: Performance: 2033.870 0.012 +74: Performance: 1789.310 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (15 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (16 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -178710,9 +178664,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.2 +74: Time: 0.004 0.002 196.0 74: (ns/day) (hour/ns) -74: Performance: 744.303 0.032 +74: Performance: 749.464 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 74: @@ -178730,18 +178684,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 21 % of the run time was spent in pair search, +74: NOTE: 23 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.5 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1793.999 0.013 +74: Performance: 1762.184 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (73 ms) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (74 ms) 74: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -178823,7 +178777,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.005 0.003 197.0 74: (ns/day) (hour/ns) -74: Performance: 586.723 0.041 +74: Performance: 561.688 0.043 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 74: @@ -178845,15 +178799,15 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.5 +74: Time: 0.002 0.001 194.4 74: (ns/day) (hour/ns) -74: Performance: 1813.540 0.013 +74: Performance: 1890.913 0.013 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (37 ms) -74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1129 ms total) +74: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (38 ms) +74: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1218 ms total) 74: 74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -178922,9 +178876,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.5 +74: Time: 0.004 0.002 195.3 74: (ns/day) (hour/ns) -74: Performance: 763.016 0.031 +74: Performance: 738.415 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -178939,13 +178893,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.5 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1593.944 0.015 +74: Performance: 1547.888 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179017,9 +178971,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.1 +74: Time: 0.005 0.002 195.7 74: (ns/day) (hour/ns) -74: Performance: 790.529 0.030 +74: Performance: 630.175 0.038 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179038,14 +178992,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.7 +74: Time: 0.002 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 1612.721 0.015 +74: Performance: 1552.569 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -179112,9 +179066,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.2 +74: Time: 0.004 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 801.534 0.030 +74: Performance: 787.397 0.030 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179129,13 +179083,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.7 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1544.396 0.016 +74: Performance: 1613.988 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179207,9 +179161,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.2 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 792.563 0.030 +74: Performance: 772.101 0.031 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179224,13 +179178,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.6 +74: Time: 0.002 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1584.922 0.015 +74: Performance: 1595.595 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179302,9 +179256,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.3 +74: Time: 0.004 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 782.994 0.031 +74: Performance: 775.015 0.031 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179319,13 +179273,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.5 74: (ns/day) (hour/ns) -74: Performance: 1574.391 0.015 +74: Performance: 1529.063 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179397,9 +179351,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.6 +74: Time: 0.004 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 743.584 0.032 +74: Performance: 780.514 0.031 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179418,9 +179372,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.6 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1581.667 0.015 +74: Performance: 1502.584 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179492,9 +179446,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.2 +74: Time: 0.004 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 797.694 0.030 +74: Performance: 761.884 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179513,14 +179467,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.7 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 1599.739 0.015 +74: Performance: 1612.721 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -179587,9 +179541,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.4 +74: Time: 0.004 0.002 194.6 74: (ns/day) (hour/ns) -74: Performance: 798.211 0.030 +74: Performance: 777.166 0.031 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179608,9 +179562,9 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.2 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1628.494 0.015 +74: Performance: 1599.739 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179682,9 +179636,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.3 +74: Time: 0.004 0.002 194.8 74: (ns/day) (hour/ns) -74: Performance: 799.454 0.030 +74: Performance: 757.947 0.032 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179699,13 +179653,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.6 +74: Time: 0.002 0.001 194.1 74: (ns/day) (hour/ns) -74: Performance: 1564.397 0.015 +74: Performance: 1592.708 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179777,9 +179731,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.3 +74: Time: 0.004 0.002 195.0 74: (ns/day) (hour/ns) -74: Performance: 803.311 0.030 +74: Performance: 806.994 0.030 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179794,13 +179748,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.4 +74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1610.192 0.015 +74: Performance: 1638.892 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -179872,9 +179826,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.0 +74: Time: 0.004 0.002 195.1 74: (ns/day) (hour/ns) -74: Performance: 787.699 0.030 +74: Performance: 772.004 0.031 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179889,18 +179843,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 17 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.6 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1615.258 0.015 +74: Performance: 1530.963 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (16 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (15 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -179967,9 +179921,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.009 0.005 197.8 +74: Time: 0.004 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 315.039 0.076 +74: Performance: 667.743 0.036 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -179984,18 +179938,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.2 +74: Time: 0.002 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 914.035 0.026 +74: Performance: 1552.178 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (36 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -180062,9 +180016,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.5 +74: Time: 0.005 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 447.035 0.054 +74: Performance: 621.843 0.039 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180079,18 +180033,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.2 +74: Time: 0.002 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1160.843 0.021 +74: Performance: 1619.930 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -180157,9 +180111,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.7 +74: Time: 0.005 0.003 197.5 74: (ns/day) (hour/ns) -74: Performance: 475.354 0.050 +74: Performance: 573.826 0.042 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180174,18 +180128,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 16 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.7 +74: Time: 0.002 0.001 189.3 74: (ns/day) (hour/ns) -74: Performance: 1384.092 0.017 +74: Performance: 1452.285 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (22 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -180252,9 +180206,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.003 197.4 +74: Time: 0.004 0.002 197.5 74: (ns/day) (hour/ns) -74: Performance: 534.867 0.045 +74: Performance: 648.006 0.037 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180273,14 +180227,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.7 +74: Time: 0.002 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1437.041 0.017 +74: Performance: 1486.989 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (19 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -180347,9 +180301,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.006 0.003 197.1 +74: Time: 0.005 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 526.232 0.046 +74: Performance: 601.914 0.040 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180368,14 +180322,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.1 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 1358.755 0.018 +74: Performance: 1539.763 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (20 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -180442,9 +180396,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.003 197.7 +74: Time: 0.005 0.002 197.2 74: (ns/day) (hour/ns) -74: Performance: 564.829 0.042 +74: Performance: 637.215 0.038 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180459,18 +180413,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 14 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.5 +74: Time: 0.002 0.001 193.7 74: (ns/day) (hour/ns) -74: Performance: 1181.095 0.020 +74: Performance: 1573.989 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (18 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -180539,7 +180493,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.005 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 620.152 0.039 +74: Performance: 633.024 0.038 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180554,18 +180508,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1462.629 0.016 +74: Performance: 1596.009 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (17 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -180632,9 +180586,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 197.5 +74: Time: 0.005 0.002 197.3 74: (ns/day) (hour/ns) -74: Performance: 627.416 0.038 +74: Performance: 619.031 0.039 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180649,13 +180603,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 194.0 74: (ns/day) (hour/ns) -74: Performance: 1603.904 0.015 +74: Performance: 1521.134 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -180727,9 +180681,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 197.4 +74: Time: 0.005 0.002 197.5 74: (ns/day) (hour/ns) -74: Performance: 628.440 0.038 +74: Performance: 599.046 0.040 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180748,14 +180702,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.0 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 1569.578 0.015 +74: Performance: 1498.928 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -180822,9 +180776,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 197.5 +74: Time: 0.005 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 630.304 0.038 +74: Performance: 624.997 0.038 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180839,13 +180793,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 16 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.2 +74: Time: 0.002 0.001 194.1 74: (ns/day) (hour/ns) -74: Performance: 1565.987 0.015 +74: Performance: 1510.690 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -180917,9 +180871,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.005 0.002 197.5 +74: Time: 0.004 0.002 197.4 74: (ns/day) (hour/ns) -74: Performance: 640.661 0.037 +74: Performance: 645.562 0.037 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Can not increase nstlist because an NVE ensemble is used 74: Using 1 MPI thread @@ -180934,18 +180888,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 18 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) 74: Time: 0.002 0.001 193.9 74: (ns/day) (hour/ns) -74: Performance: 1569.178 0.015 +74: Performance: 1500.388 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (15 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (16 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -181007,9 +180961,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 196.2 +74: Time: 0.004 0.002 195.8 74: (ns/day) (hour/ns) -74: Performance: 674.690 0.036 +74: Performance: 695.091 0.035 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181025,13 +180979,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 23 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.7 +74: Time: 0.002 0.001 194.2 74: (ns/day) (hour/ns) -74: Performance: 1411.685 0.017 +74: Performance: 1535.925 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181100,7 +181054,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 195.7 74: (ns/day) (hour/ns) -74: Performance: 700.306 0.034 +74: Performance: 717.015 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181116,18 +181070,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.6 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 1446.828 0.017 +74: Performance: 1534.394 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -181189,9 +181143,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.8 +74: Time: 0.004 0.002 194.0 74: (ns/day) (hour/ns) -74: Performance: 690.417 0.035 +74: Performance: 701.502 0.034 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181211,14 +181165,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.1 +74: Time: 0.002 0.001 193.6 74: (ns/day) (hour/ns) -74: Performance: 1478.779 0.016 +74: Performance: 1532.867 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (23 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -181280,9 +181234,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.4 +74: Time: 0.004 0.002 195.7 74: (ns/day) (hour/ns) -74: Performance: 714.106 0.034 +74: Performance: 669.921 0.036 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181302,14 +181256,14 @@ 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.0 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1471.362 0.016 +74: Performance: 1508.840 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (26 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -181371,9 +181325,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.7 +74: Time: 0.004 0.002 195.8 74: (ns/day) (hour/ns) -74: Performance: 700.147 0.034 +74: Performance: 676.840 0.035 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181389,18 +181343,18 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 20 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.9 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1455.373 0.016 +74: Performance: 1474.179 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (27 ms) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (24 ms) 74: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -181462,9 +181416,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.4 +74: Time: 0.004 0.002 195.8 74: (ns/day) (hour/ns) -74: Performance: 705.843 0.034 +74: Performance: 684.434 0.035 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181480,13 +181434,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 19 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.5 +74: Time: 0.002 0.001 193.8 74: (ns/day) (hour/ns) -74: Performance: 1460.895 0.016 +74: Performance: 1378.209 0.017 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181553,9 +181507,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.6 +74: Time: 0.003 0.002 194.9 74: (ns/day) (hour/ns) -74: Performance: 723.924 0.033 +74: Performance: 828.259 0.029 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181571,13 +181525,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 17 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.1 +74: Time: 0.002 0.001 192.3 74: (ns/day) (hour/ns) -74: Performance: 1483.408 0.016 +74: Performance: 1714.610 0.014 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181646,7 +181600,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 195.2 74: (ns/day) (hour/ns) -74: Performance: 772.488 0.031 +74: Performance: 798.729 0.030 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181662,13 +181616,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 19 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.6 +74: Time: 0.002 0.001 193.4 74: (ns/day) (hour/ns) -74: Performance: 1622.917 0.015 +74: Performance: 1554.528 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181737,7 +181691,7 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.004 0.002 195.6 74: (ns/day) (hour/ns) -74: Performance: 705.358 0.034 +74: Performance: 696.585 0.034 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181753,13 +181707,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 193.9 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1441.749 0.017 +74: Performance: 1540.919 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181826,9 +181780,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.004 0.002 195.6 +74: Time: 0.004 0.002 195.5 74: (ns/day) (hour/ns) -74: Performance: 661.576 0.036 +74: Performance: 716.932 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181844,13 +181798,13 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.4 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1405.245 0.017 +74: Performance: 1549.835 0.015 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -181917,9 +181871,9 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.002 194.4 +74: Time: 0.004 0.002 194.1 74: (ns/day) (hour/ns) -74: Performance: 885.524 0.027 +74: Performance: 727.686 0.033 74: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 74: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 74: @@ -181935,19 +181889,19 @@ 74: 74: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 74: -74: NOTE: 20 % of the run time was spent in pair search, +74: NOTE: 18 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.002 0.001 194.2 +74: Time: 0.002 0.001 193.5 74: (ns/day) (hour/ns) -74: Performance: 1456.750 0.016 +74: Performance: 1519.259 0.016 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 74: -74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (23 ms) -74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (666 ms total) +74: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (24 ms) +74: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (623 ms total) 74: 74: [----------] 2 tests from Angles1/SimpleMdrunTest 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -182006,12 +181960,12 @@ 74: Writing final coordinates. 74: 74: Core t (s) Wall t (s) (%) -74: Time: 0.003 0.001 195.3 +74: Time: 0.003 0.001 195.7 74: (ns/day) (hour/ns) -74: Performance: 3200.863 0.007 +74: Performance: 2988.162 0.008 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (5 ms) +74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (7 ms) 74: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -182070,16 +182024,16 @@ 74: Core t (s) Wall t (s) (%) 74: Time: 0.003 0.002 197.2 74: (ns/day) (hour/ns) -74: Performance: 2617.445 0.009 +74: Performance: 2528.287 0.009 74: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 74: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (6 ms) -74: [----------] 2 tests from Angles1/SimpleMdrunTest (12 ms total) +74: [----------] 2 tests from Angles1/SimpleMdrunTest (13 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 53 tests from 5 test suites ran. (3148 ms total) +74: [==========] 53 tests from 5 test suites ran. (3299 ms total) 74: [ PASSED ] 53 tests. -74/92 Test #74: MdrunNonIntegratorTests ................... Passed 3.17 sec +74/92 Test #74: MdrunNonIntegratorTests ................... Passed 3.32 sec test 75 Start 75: MdrunTpiTests @@ -182116,7 +182070,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (235 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/0 (244 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/1 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182144,7 +182098,7 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (220 ms) +75: [ OK ] Simple/TpiTest.ReproducesOutput/1 (235 ms) 75: [ RUN ] Simple/TpiTest.ReproducesOutput/2 75: Generating 1-4 interactions: fudge = 0.5 75: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -182172,13 +182126,13 @@ 75: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (224 ms) -75: [----------] 3 tests from Simple/TpiTest (680 ms total) +75: [ OK ] Simple/TpiTest.ReproducesOutput/2 (242 ms) +75: [----------] 3 tests from Simple/TpiTest (721 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 3 tests from 1 test suite ran. (687 ms total) +75: [==========] 3 tests from 1 test suite ran. (728 ms total) 75: [ PASSED ] 3 tests. -75/92 Test #75: MdrunTpiTests ............................. Passed 0.70 sec +75/92 Test #75: MdrunTpiTests ............................. Passed 0.74 sec test 76 Start 76: MdrunMpiTests @@ -182225,16 +182179,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 20 % of the run time was spent in domain decomposition, -76: 14 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in domain decomposition, +76: 13 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 378.1 +76: Time: 0.002 0.000 375.4 76: (ns/day) (hour/ns) -76: Performance: 232.374 0.103 +76: Performance: 181.103 0.133 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -280010755 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1020258215 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182245,7 +182199,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.OneQuantumMol (9 ms) +76: [ OK ] MimicTest.OneQuantumMol (12 ms) 76: [ RUN ] MimicTest.AllQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -182283,16 +182237,16 @@ 76: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 24 % of the run time was spent in domain decomposition, -76: 13 % of the run time was spent in pair search, +76: NOTE: 29 % of the run time was spent in domain decomposition, +76: 12 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 372.8 +76: Time: 0.002 0.000 374.9 76: (ns/day) (hour/ns) -76: Performance: 186.461 0.129 +76: Performance: 194.571 0.123 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1881260075 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1086195330 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182303,7 +182257,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: [ OK ] MimicTest.AllQuantumMol (10 ms) +76: [ OK ] MimicTest.AllQuantumMol (9 ms) 76: [ RUN ] MimicTest.TwoQuantumMol 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -182346,11 +182300,11 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.000 375.0 +76: Time: 0.002 0.000 374.5 76: (ns/day) (hour/ns) -76: Performance: 189.583 0.127 +76: Performance: 198.134 0.121 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -168583745 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1341617119 76: 76: Generated 10 of the 10 non-bonded parameter combinations 76: @@ -182399,16 +182353,16 @@ 76: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 76: Reading frame 0 time 0.000 Last frame 0 time 0.000 76: -76: NOTE: 15 % of the run time was spent in domain decomposition, -76: 10 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in domain decomposition, +76: 11 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 384.3 +76: Time: 0.002 0.001 381.8 76: (ns/day) (hour/ns) -76: Performance: 131.252 0.183 +76: Performance: 153.197 0.157 76: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2147342690 +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1979099831 76: 76: Generated 2211 of the 2211 non-bonded parameter combinations 76: @@ -182428,7 +182382,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ OK ] MimicTest.BondCuts (26 ms) -76: [----------] 4 tests from MimicTest (56 ms total) +76: [----------] 4 tests from MimicTest (58 ms total) 76: 76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 76: Generating 1-4 interactions: fudge = 0.5 @@ -182471,7 +182425,7 @@ 76: 76: 76: There was 1 NOTE -76: Setting the LD random seed to -805322786 +76: Setting the LD random seed to -1083191881 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182482,7 +182436,7 @@ 76: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -640745729 +76: Setting the LD random seed to -1082282774 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182501,7 +182455,7 @@ 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1343242311 +76: Setting the LD random seed to -559028876 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182518,7 +182472,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -470884178 +76: Setting the LD random seed to 1809505775 76: 76: Generated 3 of the 3 non-bonded parameter combinations 76: @@ -182562,22 +182516,22 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.6%. +76: Average load imbalance: 1.0%. 76: The balanceable part of the MD step is 48%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.2%. +76: Part of the total run time spent waiting due to load imbalance: 0.5%. 76: 76: 76: NOTE: 11 % of the run time was spent in domain decomposition, -76: 7 % of the run time was spent in pair search, +76: 5 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 20 % of the run time was spent communicating energies, +76: NOTE: 22 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.002 390.8 +76: Time: 0.007 0.002 389.2 76: (ns/day) (hour/ns) -76: Performance: 1095.852 0.022 +76: Performance: 962.700 0.025 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped @@ -182613,9 +182567,9 @@ 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.001 377.6 +76: Time: 0.006 0.002 379.5 76: (ns/day) (hour/ns) -76: Performance: 1458.301 0.016 +76: Performance: 1194.685 0.020 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (5 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped @@ -182649,15 +182603,15 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 15.7%. -76: The balanceable part of the MD step is 6%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.0%. +76: Average load imbalance: 1.0%. +76: The balanceable part of the MD step is 5%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.060 0.015 398.9 +76: Time: 0.058 0.014 398.3 76: (ns/day) (hour/ns) -76: Performance: 120.089 0.200 +76: Performance: 125.206 0.192 76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (31 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) @@ -182676,10 +182630,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.072 0.018 398.1 +76: Time: 0.088 0.022 397.8 76: (ns/day) (hour/ns) -76: Performance: 100.969 0.238 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms) +76: Performance: 82.286 0.292 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (33 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: @@ -182704,10 +182658,10 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.053 0.013 397.5 +76: Time: 0.053 0.013 397.3 76: (ns/day) (hour/ns) -76: Performance: 135.494 0.177 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (35 ms) +76: Performance: 135.991 0.176 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (44 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 76: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 76: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -182726,20 +182680,20 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.057 0.015 392.5 +76: Time: 0.072 0.018 398.2 76: (ns/day) (hour/ns) -76: Performance: 124.294 0.193 -76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (38 ms) +76: Performance: 99.852 0.240 +76: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (41 ms) 76: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: ./src/programs/mdrun/tests/domain_decomposition.cpp:385: Skipped 76: Test configuration is invalid: 76: Cannot use two separate PME ranks when there are less than four ranks total 76: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (144 ms total) +76: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (164 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 16 tests from 2 test suites ran. (247 ms total) +76: [==========] 16 tests from 2 test suites ran. (273 ms total) 76: [ PASSED ] 10 tests. 76: [ SKIPPED ] 6 tests, listed below: 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -182748,7 +182702,7 @@ 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 76: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -76/92 Test #76: MdrunMpiTests ............................. Passed 0.27 sec +76/92 Test #76: MdrunMpiTests ............................. Passed 0.30 sec test 77 Start 77: MdrunMultiSimTests @@ -182765,7 +182719,7 @@ 77: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 2 tests from 1 test suite ran. (9 ms total) +77: [==========] 2 tests from 1 test suite ran. (12 ms total) 77: [ PASSED ] 2 tests. 77: 77: YOU HAVE 4 DISABLED TESTS @@ -182785,12 +182739,12 @@ 78: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (8 ms total) +78: [==========] 1 test from 1 test suite ran. (14 ms total) 78: [ PASSED ] 1 test. 78: 78: YOU HAVE 4 DISABLED TESTS 78: -78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.02 sec +78/92 Test #78: MdrunMultiSimReplexTests .................. Passed 0.03 sec test 79 Start 79: MdrunMultiSimReplexEquivalenceTests @@ -182850,7 +182804,7 @@ 80: 80: 80: There were 3 NOTEs -80: Setting the LD random seed to -1073750785 +80: Setting the LD random seed to -4263057 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -182875,7 +182829,7 @@ 80: Estimate for the relative computational load of the PME mesh part: 1.00 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -551731202 +80: Setting the LD random seed to 2069747516 80: 80: Generated 8 of the 10 non-bonded parameter combinations 80: @@ -182919,11 +182873,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 199.5 +80: Time: 0.055 0.028 199.6 80: (ns/day) (hour/ns) -80: Performance: 80.115 0.300 +80: Performance: 65.964 0.364 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (35 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (42 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 80: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used @@ -182941,11 +182895,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.022 199.6 +80: Time: 0.044 0.022 199.5 80: (ns/day) (hour/ns) -80: Performance: 82.432 0.291 +80: Performance: 81.388 0.295 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (28 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (29 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -182988,11 +182942,11 @@ 80: 0 steps, 0.0 ps. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.009 0.004 196.7 +80: Time: 0.009 0.004 196.9 80: (ns/day) (hour/ns) -80: Performance: 19.983 1.201 +80: Performance: 19.595 1.225 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (21 ms) +80: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (20 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183096,11 +183050,11 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.022 199.1 +80: Time: 0.042 0.021 199.6 80: (ns/day) (hour/ns) -80: Performance: 83.193 0.288 +80: Performance: 86.318 0.278 80: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (29 ms) +80: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (27 ms) 80: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 80: Test is being skipped because: @@ -183119,10 +183073,10 @@ 80: Non-GPU build of GROMACS. 80: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -80: [----------] 19 tests from ReproducesEnergies/PmeTest (116 ms total) +80: [----------] 19 tests from ReproducesEnergies/PmeTest (121 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 19 tests from 1 test suite ran. (139 ms total) +80: [==========] 19 tests from 1 test suite ran. (149 ms total) 80: [ PASSED ] 4 tests. 80: [ SKIPPED ] 15 tests, listed below: 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183140,7 +183094,7 @@ 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 80: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.16 sec +80/92 Test #80: MdrunMpi1RankPmeTests ..................... Passed 0.17 sec test 81 Start 81: MdrunMpi2RankPmeTests @@ -183187,7 +183141,7 @@ 81: 81: 81: There were 3 NOTEs -81: Setting the LD random seed to -4272129 +81: Setting the LD random seed to -48253701 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183212,7 +183166,7 @@ 81: Estimate for the relative computational load of the PME mesh part: 1.00 81: 81: This run will generate roughly 0 Mb of data -81: Setting the LD random seed to -67108882 +81: Setting the LD random seed to -754999441 81: 81: Generated 8 of the 10 non-bonded parameter combinations 81: @@ -183258,20 +183212,20 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 17.8%. +81: Average load imbalance: 11.3%. 81: The balanceable part of the MD step is 8%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 1.4%. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: -81: NOTE: 7 % of the run time was spent communicating energies, +81: NOTE: 9 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.069 0.017 398.4 +81: Time: 0.070 0.018 398.3 81: (ns/day) (hour/ns) -81: Performance: 105.347 0.228 +81: Performance: 103.319 0.232 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (37 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (36 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -183291,17 +183245,17 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 7.7%. -81: The balanceable part of the MD step is 8%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.6%. +81: Average load imbalance: 11.2%. +81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.8%. 81: 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.062 0.016 396.0 +81: Time: 0.066 0.017 398.4 81: (ns/day) (hour/ns) -81: Performance: 115.032 0.209 +81: Performance: 108.945 0.220 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (28 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (29 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183347,11 +183301,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.003 384.5 +81: Time: 0.011 0.003 384.6 81: (ns/day) (hour/ns) -81: Performance: 30.102 0.797 +81: Performance: 29.608 0.811 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (28 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (24 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183389,11 +183343,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.069 0.017 398.5 +81: Time: 0.090 0.023 398.3 81: (ns/day) (hour/ns) -81: Performance: 104.132 0.230 +81: Performance: 80.247 0.299 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (26 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (33 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 81: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used @@ -183411,11 +183365,11 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.221 0.055 399.5 +81: Time: 0.090 0.023 398.3 81: (ns/day) (hour/ns) -81: Performance: 32.777 0.732 +81: Performance: 80.547 0.298 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (65 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (30 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183458,11 +183412,11 @@ 81: 0 steps, 0.0 ps. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.003 390.5 +81: Time: 0.018 0.005 393.7 81: (ns/day) (hour/ns) -81: Performance: 32.329 0.742 +81: Performance: 18.442 1.301 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (21 ms) +81: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (30 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183500,20 +183454,17 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 10.4%. -81: The balanceable part of the MD step is 7%, load imbalance is computed from this. +81: Average load imbalance: 11.6%. +81: The balanceable part of the MD step is 6%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: -81: NOTE: 6 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.038 0.010 398.0 +81: Time: 0.056 0.014 398.7 81: (ns/day) (hour/ns) -81: Performance: 190.573 0.126 +81: Performance: 128.833 0.186 81: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as double precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (16 ms) +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (23 ms) 81: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 81: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 81: Test is being skipped because: @@ -183534,10 +183485,10 @@ 81: Non-GPU build of GROMACS. 81: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -81: [----------] 19 tests from ReproducesEnergies/PmeTest (225 ms total) +81: [----------] 19 tests from ReproducesEnergies/PmeTest (211 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 19 tests from 1 test suite ran. (245 ms total) +81: [==========] 19 tests from 1 test suite ran. (237 ms total) 81: [ PASSED ] 7 tests. 81: [ SKIPPED ] 12 tests, listed below: 81: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -183609,9 +183560,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.002 0.002 98.1 +82: Time: 0.002 0.002 98.4 82: (ns/day) (hour/ns) -82: Performance: 872.976 0.027 +82: Performance: 803.416 0.030 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183658,9 +183609,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 97.2 +82: Time: 0.001 0.001 96.4 82: (ns/day) (hour/ns) -82: Performance: 1465.064 0.016 +82: Performance: 2333.558 0.010 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183722,9 +183673,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.4 +82: Time: 0.001 0.001 95.9 82: (ns/day) (hour/ns) -82: Performance: 2576.576 0.009 +82: Performance: 2739.259 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183782,9 +183733,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.8 +82: Time: 0.001 0.001 96.0 82: (ns/day) (hour/ns) -82: Performance: 2470.166 0.010 +82: Performance: 2560.513 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -183844,7 +183795,7 @@ 82: Core t (s) Wall t (s) (%) 82: Time: 0.001 0.001 95.6 82: (ns/day) (hour/ns) -82: Performance: 2547.806 0.009 +82: Performance: 2558.386 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -183902,16 +183853,16 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.001 0.001 95.8 +82: Time: 0.001 0.001 95.9 82: (ns/day) (hour/ns) -82: Performance: 2604.902 0.009 +82: Performance: 2542.548 0.009 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (28 ms) -82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (28 ms total) +82: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (27 ms) +82: [----------] 1 test from BasicPropagators/PeriodicActionsTest (27 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 1 test from 1 test suite ran. (35 ms total) +82: [==========] 1 test from 1 test suite ran. (34 ms total) 82: [ PASSED ] 1 test. 82/92 Test #82: MdrunCoordinationBasicTests1Rank .......... Passed 0.05 sec test 83 @@ -183974,20 +183925,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 5.2%. -83: The balanceable part of the MD step is 39%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 2.0%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 0.9%. +83: The balanceable part of the MD step is 56%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 28 % of the run time was spent communicating energies, +83: NOTE: 32 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.005 0.002 196.7 +83: Time: 0.006 0.003 195.5 83: (ns/day) (hour/ns) -83: Performance: 600.858 0.040 +83: Performance: 466.818 0.051 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184039,18 +183989,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.4%. -83: The balanceable part of the MD step is 51%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.7%. +83: Average load imbalance: 2.3%. +83: The balanceable part of the MD step is 54%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 1.3%. 83: 83: 83: NOTE: 25 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 188.4 +83: Time: 0.003 0.002 191.6 83: (ns/day) (hour/ns) -83: Performance: 1688.065 0.014 +83: Performance: 900.014 0.027 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184116,24 +184066,23 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was turned on during the run due to measured imbalance. -83: Average load imbalance: 9.4%. -83: The balanceable part of the MD step is 45%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 4.2%. -83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +83: DLB was off during the run due to low measured imbalance. +83: Average load imbalance: 0.5%. +83: The balanceable part of the MD step is 47%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 13 % of the run time was spent in domain decomposition, -83: 5 % of the run time was spent in pair search, +83: NOTE: 10 % of the run time was spent in domain decomposition, +83: 7 % of the run time was spent in pair search, 83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 24 % of the run time was spent communicating energies, +83: NOTE: 25 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 193.0 +83: Time: 0.003 0.001 190.9 83: (ns/day) (hour/ns) -83: Performance: 1339.988 0.018 +83: Performance: 1020.895 0.024 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184196,18 +184145,22 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 0.3%. -83: The balanceable part of the MD step is 45%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.1%. +83: Average load imbalance: 1.1%. +83: The balanceable part of the MD step is 48%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. +83: 83: +83: NOTE: 10 % of the run time was spent in domain decomposition, +83: 5 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) 83: -83: NOTE: 30 % of the run time was spent communicating energies, +83: NOTE: 28 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.001 0.001 190.7 +83: Time: 0.003 0.001 190.9 83: (ns/day) (hour/ns) -83: Performance: 1869.679 0.013 +83: Performance: 988.066 0.024 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184270,18 +184223,18 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 1.3%. -83: The balanceable part of the MD step is 45%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.6%. +83: Average load imbalance: 0.3%. +83: The balanceable part of the MD step is 49%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.2%. 83: 83: -83: NOTE: 30 % of the run time was spent communicating energies, +83: NOTE: 29 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 191.0 +83: Time: 0.003 0.002 190.9 83: (ns/day) (hour/ns) -83: Performance: 1841.457 0.013 +83: Performance: 970.249 0.025 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 83: @@ -184344,27 +184297,31 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 2.2%. -83: The balanceable part of the MD step is 41%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.9%. +83: Average load imbalance: 1.5%. +83: The balanceable part of the MD step is 33%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 0.5%. 83: 83: -83: NOTE: 30 % of the run time was spent communicating energies, +83: NOTE: 25 % of the run time was spent in domain decomposition, +83: 4 % of the run time was spent in pair search, +83: you might want to increase nstlist (this has no effect on accuracy) +83: +83: NOTE: 23 % of the run time was spent communicating energies, 83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.002 0.001 191.1 +83: Time: 0.003 0.002 192.8 83: (ns/day) (hour/ns) -83: Performance: 1739.298 0.014 +83: Performance: 851.499 0.028 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 83: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (33 ms) -83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (33 ms total) +83: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (61 ms) +83: [----------] 1 test from BasicPropagators/PeriodicActionsTest (61 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 1 test from 1 test suite ran. (41 ms total) +83: [==========] 1 test from 1 test suite ran. (75 ms total) 83: [ PASSED ] 1 test. -83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.05 sec +83/92 Test #83: MdrunCoordinationBasicTests2Ranks ......... Passed 0.10 sec test 84 Start 84: MdrunCoordinationCouplingTests1Rank @@ -184421,9 +184378,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.002 98.1 +84: Time: 0.003 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 962.442 0.025 +84: Performance: 481.522 0.050 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184470,9 +184427,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.002 0.002 97.7 84: (ns/day) (hour/ns) -84: Performance: 1738.317 0.014 +84: Performance: 847.516 0.028 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184529,9 +184486,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2637.240 0.009 +84: Performance: 1897.903 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184589,9 +184546,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2488.123 0.010 +84: Performance: 1993.720 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -184649,9 +184606,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2575.499 0.009 +84: Performance: 1338.096 0.018 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 84: @@ -184709,12 +184666,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2575.499 0.009 +84: Performance: 2136.869 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (27 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (43 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -184770,9 +184727,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1822.661 0.013 +84: Performance: 1573.185 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184827,9 +184784,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2173.816 0.011 +84: Performance: 1518.884 0.016 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184888,7 +184845,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2705.575 0.009 +84: Performance: 2286.783 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184946,9 +184903,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2491.142 0.010 +84: Performance: 2228.063 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185006,9 +184963,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 92.8 84: (ns/day) (hour/ns) -84: Performance: 2504.306 0.010 +84: Performance: 1998.246 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 84: @@ -185066,12 +185023,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2569.055 0.009 +84: Performance: 2317.755 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (30 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -185121,7 +185078,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1859.521 0.013 +84: Performance: 1731.963 0.014 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185168,9 +185125,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2200.998 0.011 +84: Performance: 2183.833 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185219,9 +185176,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2633.858 0.009 +84: Performance: 2571.199 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185271,9 +185228,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2498.213 0.010 +84: Performance: 2417.815 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185323,9 +185280,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2500.241 0.010 +84: Performance: 2481.109 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 84: @@ -185375,12 +185332,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 94.9 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2556.263 0.009 +84: Performance: 2465.224 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -185428,9 +185385,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1872.521 0.013 +84: Performance: 1900.245 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185477,9 +185434,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 2179.969 0.011 +84: Performance: 2294.448 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185528,9 +185485,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2611.528 0.009 +84: Performance: 2704.387 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185580,9 +185537,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2501.256 0.010 +84: Performance: 2385.977 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -185632,9 +185589,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2537.312 0.009 +84: Performance: 2393.393 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 84: @@ -185684,12 +185641,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2457.357 0.010 +84: Performance: 1915.012 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -185733,7 +185690,7 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) 84: Performance: 1877.085 0.013 84: @@ -185778,9 +185735,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2367.638 0.010 +84: Performance: 2299.587 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185833,9 +185790,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2775.042 0.009 +84: Performance: 2756.418 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185889,9 +185846,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2527.942 0.009 +84: Performance: 2518.640 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -185945,9 +185902,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2632.732 0.009 +84: Performance: 2590.662 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 84: @@ -186001,12 +185958,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2608.211 0.009 +84: Performance: 2631.608 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -186058,9 +186015,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1876.513 0.013 +84: Performance: 1917.396 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186111,9 +186068,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2117.770 0.011 +84: Performance: 2291.035 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186166,9 +186123,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2534.181 0.009 +84: Performance: 2609.315 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186222,9 +186179,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2565.845 0.009 +84: Performance: 2550.970 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186280,7 +186237,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2496.189 0.010 +84: Performance: 2591.752 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 84: @@ -186334,12 +186291,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2525.869 0.010 +84: Performance: 2475.128 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -186385,7 +186342,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1778.462 0.013 +84: Performance: 1878.230 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186428,9 +186385,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2170.752 0.011 +84: Performance: 2233.718 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186475,9 +186432,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2658.867 0.009 +84: Performance: 2545.700 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186523,9 +186480,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 2541.499 0.009 +84: Performance: 1776.923 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -186571,9 +186528,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.7 84: (ns/day) (hour/ns) -84: Performance: 2555.203 0.009 +84: Performance: 2386.902 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 84: @@ -186619,12 +186576,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.5 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2526.905 0.009 +84: Performance: 2441.773 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -186670,7 +186627,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1894.402 0.013 +84: Performance: 1918.590 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186713,9 +186670,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2211.268 0.011 +84: Performance: 2339.762 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186760,9 +186717,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2671.550 0.009 +84: Performance: 2661.164 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186808,9 +186765,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.4 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2491.142 0.010 +84: Performance: 2501.256 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -186856,9 +186813,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2505.325 0.010 +84: Performance: 2508.385 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: @@ -186906,7 +186863,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2523.799 0.010 +84: Performance: 2462.268 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (25 ms) @@ -186958,9 +186915,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1968.241 0.012 +84: Performance: 1944.632 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187008,9 +186965,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.0 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2382.287 0.010 +84: Performance: 2333.558 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187070,7 +187027,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 2762.598 0.009 +84: Performance: 2788.861 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187129,9 +187086,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 2661.164 0.009 +84: Performance: 2663.465 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187190,9 +187147,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2647.440 0.009 +84: Performance: 2650.858 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 84: @@ -187251,12 +187208,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2682.017 0.009 +84: Performance: 2657.719 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -187315,7 +187272,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 1879.376 0.013 +84: Performance: 1866.281 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187371,9 +187328,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2216.041 0.011 +84: Performance: 2192.382 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187431,9 +187388,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2584.142 0.009 +84: Performance: 2546.752 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187494,7 +187451,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2424.476 0.010 +84: Performance: 2495.178 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -187553,9 +187510,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 1903.180 0.013 +84: Performance: 2564.777 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: @@ -187614,9 +187571,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2459.319 0.010 +84: Performance: 2546.752 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (25 ms) @@ -187668,9 +187625,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1752.658 0.014 +84: Performance: 1912.040 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187720,7 +187677,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2097.580 0.011 +84: Performance: 2298.729 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187770,9 +187727,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.0 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 2727.133 0.009 +84: Performance: 2678.519 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187823,9 +187780,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.1 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2556.263 0.009 +84: Performance: 2497.201 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -187876,9 +187833,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2566.914 0.009 +84: Performance: 2506.344 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: @@ -187929,9 +187886,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 2452.466 0.010 +84: Performance: 2482.109 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms) @@ -187983,9 +187940,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1825.361 0.013 +84: Performance: 1947.706 0.012 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188035,7 +187992,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2259.939 0.011 +84: Performance: 2285.087 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188085,9 +188042,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2791.388 0.009 +84: Performance: 2704.387 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188138,9 +188095,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 2620.414 0.009 +84: Performance: 2504.306 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188193,7 +188150,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2569.055 0.009 +84: Performance: 2361.285 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 84: @@ -188244,12 +188201,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.3 +84: Time: 0.001 0.001 95.4 84: (ns/day) (hour/ns) -84: Performance: 2559.449 0.009 +84: Performance: 2395.254 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -188293,9 +188250,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1922.782 0.012 +84: Performance: 1823.740 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188338,9 +188295,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2086.922 0.012 +84: Performance: 2183.059 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188393,9 +188350,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2558.386 0.009 +84: Performance: 2679.684 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188449,9 +188406,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 2573.347 0.009 +84: Performance: 2504.306 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -188505,9 +188462,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2571.199 0.009 +84: Performance: 2544.648 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 84: @@ -188561,12 +188518,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 95.9 84: (ns/day) (hour/ns) -84: Performance: 1420.146 0.017 +84: Performance: 2523.799 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (31 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -188618,9 +188575,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1217.028 0.020 +84: Performance: 1891.493 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188671,9 +188628,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1902.592 0.013 +84: Performance: 2240.216 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188726,9 +188683,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2614.853 0.009 +84: Performance: 2592.842 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188782,9 +188739,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2477.119 0.010 +84: Performance: 2469.176 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -188838,9 +188795,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2496.189 0.010 +84: Performance: 2462.268 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 84: @@ -188894,12 +188851,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2558.386 0.009 +84: Performance: 2476.123 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -188945,7 +188902,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1883.974 0.013 +84: Performance: 1840.632 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188988,9 +188945,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2185.383 0.011 +84: Performance: 2226.452 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189035,9 +188992,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2631.608 0.009 +84: Performance: 2546.752 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189083,9 +189040,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2439.839 0.010 +84: Performance: 2245.114 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189131,9 +189088,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2429.256 0.010 +84: Performance: 2277.484 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 84: @@ -189179,12 +189136,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.1 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2464.237 0.010 +84: Performance: 2323.875 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -189228,9 +189185,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1883.974 0.013 +84: Performance: 1858.399 0.013 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189273,9 +189230,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.6 +84: Time: 0.001 0.001 96.7 84: (ns/day) (hour/ns) -84: Performance: 2225.648 0.011 +84: Performance: 2264.092 0.011 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189320,9 +189277,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.9 +84: Time: 0.001 0.001 96.3 84: (ns/day) (hour/ns) -84: Performance: 2730.760 0.009 +84: Performance: 2586.311 0.009 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189368,9 +189325,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.0 84: (ns/day) (hour/ns) -84: Performance: 2449.540 0.010 +84: Performance: 2437.908 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189418,7 +189375,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 2487.119 0.010 +84: Performance: 2461.284 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 84: @@ -189464,12 +189421,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.1 84: (ns/day) (hour/ns) -84: Performance: 2496.189 0.010 +84: Performance: 2408.363 0.010 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -189517,9 +189474,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1283.992 0.019 +84: Performance: 1558.855 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189568,7 +189525,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1782.064 0.013 +84: Performance: 1813.006 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189625,9 +189582,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 2031.188 0.012 +84: Performance: 2077.071 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189685,9 +189642,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1937.903 0.012 +84: Performance: 1975.182 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -189745,9 +189702,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.1 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1550.225 0.015 +84: Performance: 1939.123 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 84: @@ -189805,12 +189762,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 2005.402 0.012 +84: Performance: 1979.625 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (24 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (25 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -189866,9 +189823,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 98.0 +84: Time: 0.001 0.001 98.2 84: (ns/day) (hour/ns) -84: Performance: 1500.754 0.016 +84: Performance: 1262.934 0.019 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189923,9 +189880,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.8 84: (ns/day) (hour/ns) -84: Performance: 1714.133 0.014 +84: Performance: 1631.513 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189982,9 +189939,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1940.344 0.012 +84: Performance: 1888.015 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190042,9 +189999,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1897.319 0.013 +84: Performance: 1809.279 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190102,9 +190059,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1868.545 0.013 +84: Performance: 1810.342 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 84: @@ -190164,10 +190121,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1874.800 0.013 +84: Performance: 1831.874 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (25 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -190217,7 +190174,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.9 84: (ns/day) (hour/ns) -84: Performance: 1484.480 0.016 +84: Performance: 1531.724 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190266,7 +190223,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.6 84: (ns/day) (hour/ns) -84: Performance: 1699.474 0.014 +84: Performance: 1717.478 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190315,9 +190272,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1940.344 0.012 +84: Performance: 1904.945 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190367,9 +190324,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 95.8 84: (ns/day) (hour/ns) -84: Performance: 1807.156 0.013 +84: Performance: 1754.655 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190419,9 +190376,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.5 84: (ns/day) (hour/ns) -84: Performance: 1859.521 0.013 +84: Performance: 1754.655 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 84: @@ -190471,12 +190428,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.6 +84: Time: 0.001 0.001 98.1 84: (ns/day) (hour/ns) -84: Performance: 1848.918 0.013 +84: Performance: 1425.733 0.017 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (25 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -190520,9 +190477,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.4 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1231.872 0.019 +84: Performance: 1548.666 0.015 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190567,7 +190524,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1762.184 0.014 +84: Performance: 1838.434 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190620,7 +190577,7 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 93.9 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) 84: Performance: 2046.029 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file @@ -190676,9 +190633,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.4 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1915.012 0.013 +84: Performance: 1912.634 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -190732,9 +190689,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1806.096 0.013 +84: Performance: 1890.913 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 84: @@ -190790,10 +190747,10 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1823.200 0.013 +84: Performance: 1892.656 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (25 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -190845,9 +190802,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1520.759 0.016 +84: Performance: 1471.362 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190900,7 +190857,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1715.087 0.014 +84: Performance: 1682.303 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190953,9 +190910,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1953.883 0.012 +84: Performance: 1807.686 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191009,9 +190966,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1893.237 0.013 +84: Performance: 1782.064 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191065,9 +191022,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.3 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1885.704 0.013 +84: Performance: 1809.279 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 84: @@ -191121,12 +191078,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.7 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1887.437 0.013 +84: Performance: 1827.527 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (25 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (26 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -191170,9 +191127,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1489.865 0.016 +84: Performance: 1510.320 0.016 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191215,9 +191172,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 96.5 84: (ns/day) (hour/ns) -84: Performance: 1459.856 0.016 +84: Performance: 1733.913 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191262,9 +191219,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 96.4 84: (ns/day) (hour/ns) -84: Performance: 1972.652 0.012 +84: Performance: 1852.810 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191310,9 +191267,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.9 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1791.391 0.013 +84: Performance: 1449.210 0.017 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191358,9 +191315,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.5 +84: Time: 0.001 0.001 96.6 84: (ns/day) (hour/ns) -84: Performance: 1773.343 0.014 +84: Performance: 1730.504 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: @@ -191406,9 +191363,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1814.074 0.013 +84: Performance: 1770.286 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (26 ms) @@ -191457,7 +191414,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1388.146 0.017 +84: Performance: 1358.455 0.018 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191502,7 +191459,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1539.763 0.016 +84: Performance: 1566.385 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191555,9 +191512,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1736.357 0.014 +84: Performance: 1688.296 0.014 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191611,9 +191568,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1619.930 0.015 +84: Performance: 1627.634 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -191669,7 +191626,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 1687.834 0.014 +84: Performance: 1550.225 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 84: @@ -191722,13 +191679,16 @@ 84: 84: Writing final coordinates. 84: +84: NOTE: 19 % of the run time was spent in pair search, +84: you might want to increase nstlist (this has no effect on accuracy) +84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.1 +84: Time: 0.001 0.001 97.7 84: (ns/day) (hour/ns) -84: Performance: 1616.529 0.015 +84: Performance: 1290.447 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (26 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -191782,9 +191742,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.5 +84: Time: 0.001 0.001 97.2 84: (ns/day) (hour/ns) -84: Performance: 982.238 0.024 +84: Performance: 1130.177 0.021 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191839,7 +191799,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1214.868 0.020 +84: Performance: 1229.905 0.020 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191902,9 +191862,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1398.863 0.017 +84: Performance: 1337.805 0.018 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191970,7 +191930,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1309.928 0.018 +84: Performance: 1241.054 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192034,9 +191994,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1331.157 0.018 +84: Performance: 1273.376 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 84: @@ -192100,12 +192060,12 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 96.8 84: (ns/day) (hour/ns) -84: Performance: 1290.717 0.019 +84: Performance: 1313.840 0.018 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (28 ms) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (29 ms) 84: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -192149,9 +192109,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.2 +84: Time: 0.001 0.001 97.0 84: (ns/day) (hour/ns) -84: Performance: 1241.805 0.019 +84: Performance: 1327.142 0.018 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192194,9 +192154,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 96.9 84: (ns/day) (hour/ns) -84: Performance: 1435.032 0.017 +84: Performance: 1504.418 0.016 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192241,9 +192201,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 95.6 84: (ns/day) (hour/ns) -84: Performance: 1645.018 0.015 +84: Performance: 1620.782 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192289,9 +192249,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.8 +84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1599.739 0.015 +84: Performance: 1254.703 0.019 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192339,7 +192299,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.001 0.001 97.1 84: (ns/day) (hour/ns) -84: Performance: 1617.803 0.015 +84: Performance: 1562.413 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 84: @@ -192385,18 +192345,18 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 97.0 +84: Time: 0.001 0.001 97.3 84: (ns/day) (hour/ns) -84: Performance: 1603.069 0.015 +84: Performance: 1560.829 0.015 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (26 ms) -84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (645 ms total) +84: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (27 ms) +84: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (675 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 25 tests from 1 test suite ran. (652 ms total) +84: [==========] 25 tests from 1 test suite ran. (688 ms total) 84: [ PASSED ] 25 tests. -84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.67 sec +84/92 Test #84: MdrunCoordinationCouplingTests1Rank ....... Passed 0.71 sec test 85 Start 85: MdrunCoordinationCouplingTests2Ranks @@ -192458,18 +192418,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 4.9%. -85: The balanceable part of the MD step is 36%, load imbalance is computed from this. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. 85: Part of the total run time spent waiting due to load imbalance: 1.8%. 85: 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.002 196.2 +85: Time: 0.004 0.002 196.1 85: (ns/day) (hour/ns) -85: Performance: 629.596 0.038 +85: Performance: 724.094 0.033 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192521,19 +192481,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.0%. -85: The balanceable part of the MD step is 47%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Average load imbalance: 6.8%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 194.5 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 899.751 0.027 +85: Performance: 1368.565 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192595,23 +192555,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 12.4%. -85: The balanceable part of the MD step is 39%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.8%. +85: Average load imbalance: 12.5%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: 6 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 187.0 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 905.304 0.027 +85: Performance: 1486.450 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192674,19 +192639,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 10.5%. -85: The balanceable part of the MD step is 23%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Average load imbalance: 13.2%. +85: The balanceable part of the MD step is 38%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.0 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. +85: +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 6 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.8 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 783.990 0.031 +85: Performance: 1479.845 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -192749,19 +192723,28 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 15.3%. -85: The balanceable part of the MD step is 27%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.1%. +85: Average load imbalance: 13.3%. +85: The balanceable part of the MD step is 39%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. +85: +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 6 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.8 +85: Time: 0.002 0.001 192.1 85: (ns/day) (hour/ns) -85: Performance: 759.302 0.032 +85: Performance: 1472.417 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 85: @@ -192824,26 +192807,31 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 19.1%. -85: The balanceable part of the MD step is 26%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.9%. +85: Average load imbalance: 13.5%. +85: The balanceable part of the MD step is 37%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.0 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 26 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 22 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.2 +85: Time: 0.002 0.001 192.9 85: (ns/day) (hour/ns) -85: Performance: 984.356 0.024 +85: Performance: 1374.826 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (69 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -192903,19 +192891,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.6%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.003 0.001 194.1 85: (ns/day) (hour/ns) -85: Performance: 1428.709 0.017 +85: Performance: 1104.445 0.022 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192974,19 +192963,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.0%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 7.6%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.0 +85: Time: 0.002 0.001 193.5 85: (ns/day) (hour/ns) -85: Performance: 1723.243 0.014 +85: Performance: 1275.089 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193048,9 +193042,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.0%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Average load imbalance: 9.4%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -193062,9 +193056,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.0 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1285.734 0.019 +85: Performance: 1399.499 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193126,19 +193120,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 9.4%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.7%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.1 +85: Time: 0.003 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1834.329 0.013 +85: Performance: 1084.039 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193200,19 +193199,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.0%. -85: The balanceable part of the MD step is 37%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 15.0%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 6.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.8 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 1725.898 0.014 +85: Performance: 1412.332 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 85: @@ -193277,24 +193282,24 @@ 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 10.0%. 85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.2%. +85: Part of the total run time spent waiting due to load imbalance: 4.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.9 +85: Time: 0.002 0.001 192.0 85: (ns/day) (hour/ns) -85: Performance: 936.260 0.026 +85: Performance: 1308.815 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (44 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (33 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -193347,19 +193352,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.1%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Average load imbalance: 6.3%. +85: The balanceable part of the MD step is 50%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.5 +85: Time: 0.003 0.001 194.0 85: (ns/day) (hour/ns) -85: Performance: 742.509 0.032 +85: Performance: 979.660 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193410,19 +193419,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. -85: The balanceable part of the MD step is 51%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 23 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.6 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 873.224 0.027 +85: Performance: 1419.492 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193476,19 +193486,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.7%. -85: The balanceable part of the MD step is 43%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.3%. +85: Average load imbalance: 10.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.4 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1103.752 0.022 +85: Performance: 1393.799 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193542,23 +193556,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.0%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.8%. +85: The balanceable part of the MD step is 40%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, +85: NOTE: 14 % of the run time was spent in domain decomposition, 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.6 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 996.860 0.024 +85: Performance: 1139.901 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -193613,19 +193628,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 3.9%. -85: The balanceable part of the MD step is 52%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.0%. +85: Average load imbalance: 10.1%. +85: The balanceable part of the MD step is 44%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.5 +85: Time: 0.002 0.001 187.0 85: (ns/day) (hour/ns) -85: Performance: 1016.935 0.024 +85: Performance: 1327.714 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 85: @@ -193679,26 +193698,27 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.1%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: NOTE: 10 % of the run time was spent in domain decomposition, -85: 4 % of the run time was spent in pair search, +85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1391.124 0.017 +85: Performance: 1371.459 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (59 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (33 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -193751,18 +193771,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.7%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.9%. +85: Average load imbalance: 3.4%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: +85: NOTE: 13 % of the run time was spent in domain decomposition, +85: 4 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: 85: NOTE: 22 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.5 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 939.473 0.026 +85: Performance: 1193.798 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193814,19 +193838,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 6.3%. -85: The balanceable part of the MD step is 41%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.6%. +85: Average load imbalance: 7.2%. +85: The balanceable part of the MD step is 48%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 23 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.9 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 920.316 0.026 +85: Performance: 1285.197 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193879,23 +193907,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.6%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.0%. +85: The balanceable part of the MD step is 34%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 10 % of the run time was spent in domain decomposition, +85: NOTE: 12 % of the run time was spent in domain decomposition, 85: 6 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 19 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.2 +85: Time: 0.003 0.001 194.2 85: (ns/day) (hour/ns) -85: Performance: 1319.750 0.018 +85: Performance: 1042.225 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193949,19 +193978,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.9%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.9%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.0%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1280.389 0.019 +85: Performance: 1348.937 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194016,9 +194050,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.9%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Average load imbalance: 9.2%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.2%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -194026,13 +194060,13 @@ 85: 5 % of the run time was spent in pair search, 85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.8 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1118.887 0.021 +85: Performance: 1387.521 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 85: @@ -194087,22 +194121,26 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.4%. -85: The balanceable part of the MD step is 40%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Average load imbalance: 8.9%. +85: The balanceable part of the MD step is 41%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.6%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent in domain decomposition, +85: 5 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.2 +85: Time: 0.002 0.001 192.8 85: (ns/day) (hour/ns) -85: Performance: 1062.538 0.023 +85: Performance: 1254.065 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (47 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (33 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -194148,13 +194186,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.0 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 976.013 0.025 +85: Performance: 1278.795 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194199,13 +194237,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 193.0 85: (ns/day) (hour/ns) -85: Performance: 1195.883 0.020 +85: Performance: 1319.326 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194260,13 +194298,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.8 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1299.018 0.018 +85: Performance: 1602.652 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194322,13 +194360,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.3 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1296.285 0.019 +85: Performance: 1493.115 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194384,13 +194422,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1328.287 0.018 +85: Performance: 1633.243 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 85: @@ -194446,16 +194484,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 190.5 +85: Time: 0.002 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 1363.265 0.018 +85: Performance: 1599.323 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (50 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -194509,13 +194547,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.0 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 657.867 0.036 +85: Performance: 1315.382 0.018 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194568,13 +194606,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 190.5 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 783.791 0.031 +85: Performance: 1413.466 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194629,13 +194667,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.1 +85: Time: 0.003 0.002 189.6 85: (ns/day) (hour/ns) -85: Performance: 866.469 0.028 +85: Performance: 848.041 0.028 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194691,13 +194729,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.8 +85: Time: 0.003 0.002 188.7 85: (ns/day) (hour/ns) -85: Performance: 971.702 0.025 +85: Performance: 892.064 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -194753,13 +194791,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.2 +85: Time: 0.003 0.002 188.5 85: (ns/day) (hour/ns) -85: Performance: 1084.039 0.022 +85: Performance: 885.652 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 85: @@ -194815,16 +194853,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 187.6 +85: Time: 0.003 0.002 188.6 85: (ns/day) (hour/ns) -85: Performance: 1015.594 0.024 +85: Performance: 897.522 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (69 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (55 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -194870,13 +194908,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.4 +85: Time: 0.004 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 838.632 0.029 +85: Performance: 739.301 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194921,13 +194959,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.8 +85: Time: 0.004 0.002 191.0 85: (ns/day) (hour/ns) -85: Performance: 994.767 0.024 +85: Performance: 795.018 0.030 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194974,13 +195012,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.2 +85: Time: 0.004 0.002 191.6 85: (ns/day) (hour/ns) -85: Performance: 999.447 0.024 +85: Performance: 796.405 0.030 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195028,13 +195066,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.7 +85: Time: 0.002 0.001 189.6 85: (ns/day) (hour/ns) -85: Performance: 892.516 0.027 +85: Performance: 1132.046 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195082,13 +195120,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 188.9 +85: Time: 0.002 0.001 176.3 85: (ns/day) (hour/ns) -85: Performance: 886.161 0.027 +85: Performance: 1110.117 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 85: @@ -195136,16 +195174,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 189.1 +85: Time: 0.003 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 858.141 0.028 +85: Performance: 1042.931 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (65 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (61 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -195191,13 +195229,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.3 +85: Time: 0.003 0.002 191.3 85: (ns/day) (hour/ns) -85: Performance: 656.885 0.037 +85: Performance: 948.732 0.025 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195242,13 +195280,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 20 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.5 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 741.793 0.032 +85: Performance: 1219.920 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195295,13 +195333,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.003 0.002 188.4 85: (ns/day) (hour/ns) -85: Performance: 1141.908 0.021 +85: Performance: 937.044 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195349,13 +195387,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.2 +85: Time: 0.003 0.002 189.1 85: (ns/day) (hour/ns) -85: Performance: 1082.515 0.022 +85: Performance: 896.869 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195403,13 +195441,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 31 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.2 +85: Time: 0.003 0.002 188.6 85: (ns/day) (hour/ns) -85: Performance: 841.899 0.029 +85: Performance: 922.590 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 85: @@ -195457,20 +195495,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.5 +85: Time: 0.003 0.002 190.9 85: (ns/day) (hour/ns) -85: Performance: 1132.046 0.021 +85: Performance: 826.204 0.029 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (57 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -195521,13 +195555,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.9 +85: Time: 0.004 0.002 193.8 85: (ns/day) (hour/ns) -85: Performance: 1017.943 0.024 +85: Performance: 648.620 0.037 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195577,13 +195611,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 21 % of the run time was spent in domain decomposition, +85: 2 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 21 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.003 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 1246.327 0.019 +85: Performance: 925.222 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195643,13 +195681,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.002 0.001 190.3 85: (ns/day) (hour/ns) -85: Performance: 1443.438 0.017 +85: Performance: 1381.144 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195710,13 +195748,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.003 0.002 189.3 85: (ns/day) (hour/ns) -85: Performance: 1459.856 0.016 +85: Performance: 895.630 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -195777,13 +195815,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 32 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.003 0.002 186.5 85: (ns/day) (hour/ns) -85: Performance: 1555.509 0.015 +85: Performance: 898.373 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 85: @@ -195844,16 +195882,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.2 +85: Time: 0.003 0.002 188.8 85: (ns/day) (hour/ns) -85: Performance: 1490.226 0.016 +85: Performance: 939.760 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (42 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (61 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -195912,13 +195950,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.8 +85: Time: 0.004 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 1173.223 0.020 +85: Performance: 758.600 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195976,13 +196014,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 23 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.003 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 1306.872 0.018 +85: Performance: 856.947 0.028 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196046,9 +196084,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 188.9 85: (ns/day) (hour/ns) -85: Performance: 1467.332 0.016 +85: Performance: 1113.427 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196109,13 +196147,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 35 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.003 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 1377.593 0.017 +85: Performance: 936.901 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196176,13 +196214,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.8 +85: Time: 0.002 0.001 189.8 85: (ns/day) (hour/ns) -85: Performance: 1127.075 0.021 +85: Performance: 1158.006 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 85: @@ -196243,16 +196281,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.002 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 1498.381 0.016 +85: Performance: 1232.365 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (38 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (59 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -196307,9 +196345,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 194.0 +85: Time: 0.003 0.001 189.2 85: (ns/day) (hour/ns) -85: Performance: 1013.506 0.024 +85: Performance: 997.183 0.024 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196363,9 +196401,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.3 +85: Time: 0.002 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 1392.697 0.017 +85: Performance: 1229.905 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196417,13 +196455,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1590.857 0.015 +85: Performance: 1315.804 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196476,13 +196514,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 1512.730 0.016 +85: Performance: 1368.413 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -196535,13 +196573,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.7 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1573.587 0.015 +85: Performance: 1220.766 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 85: @@ -196598,12 +196636,12 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1591.268 0.015 +85: Performance: 1463.498 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (36 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (43 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -196658,9 +196696,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.4 +85: Time: 0.002 0.001 193.3 85: (ns/day) (hour/ns) -85: Performance: 1256.623 0.019 +85: Performance: 1184.274 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196710,13 +196748,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.4 +85: Time: 0.003 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1467.332 0.016 +85: Performance: 1102.468 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196772,9 +196810,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.3 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1522.262 0.016 +85: Performance: 1515.521 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196831,9 +196869,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.6 +85: Time: 0.002 0.001 191.2 85: (ns/day) (hour/ns) -85: Performance: 1579.437 0.015 +85: Performance: 1400.453 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -196886,13 +196924,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 28 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.5 +85: Time: 0.002 0.001 191.6 85: (ns/day) (hour/ns) -85: Performance: 1584.107 0.015 +85: Performance: 1489.145 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 85: @@ -196945,16 +196983,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) 85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 1498.563 0.016 +85: Performance: 1426.394 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (33 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -197004,9 +197042,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 194.3 +85: Time: 0.002 0.001 193.9 85: (ns/day) (hour/ns) -85: Performance: 1325.572 0.018 +85: Performance: 1288.019 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197051,13 +197089,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.6 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1465.587 0.016 +85: Performance: 1429.206 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197116,9 +197154,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 192.3 85: (ns/day) (hour/ns) -85: Performance: 1776.667 0.014 +85: Performance: 1685.064 0.014 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197178,9 +197216,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 189.3 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1621.849 0.015 +85: Performance: 1646.557 0.015 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197236,13 +197274,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 23 % of the run time was spent communicating energies, +85: NOTE: 4 % of the run time was spent in domain decomposition, +85: 11 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 20 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 193.7 85: (ns/day) (hour/ns) -85: Performance: 1689.686 0.014 +85: Performance: 1312.300 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 85: @@ -197298,16 +197340,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.2 +85: Time: 0.002 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 2233.313 0.011 +85: Performance: 1657.633 0.014 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (32 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -197361,13 +197403,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 27 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.7 +85: Time: 0.002 0.001 194.0 85: (ns/day) (hour/ns) -85: Performance: 1306.318 0.018 +85: Performance: 1199.960 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197420,17 +197462,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 2 % of the run time was spent in domain decomposition, -85: 11 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: -85: NOTE: 23 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 193.0 +85: Time: 0.002 0.001 193.2 85: (ns/day) (hour/ns) -85: Performance: 1494.746 0.016 +85: Performance: 1418.348 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197485,13 +197523,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.001 0.001 190.4 +85: Time: 0.002 0.001 190.7 85: (ns/day) (hour/ns) -85: Performance: 2136.128 0.011 +85: Performance: 1463.150 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197547,13 +197585,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.7 +85: Time: 0.002 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 859.038 0.028 +85: Performance: 1504.602 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -197609,13 +197647,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.2 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 884.317 0.027 +85: Performance: 1507.179 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 85: @@ -197671,16 +197709,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.4 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 937.971 0.026 +85: Performance: 1480.734 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (46 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -197730,9 +197768,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.6 +85: Time: 0.002 0.001 193.7 85: (ns/day) (hour/ns) -85: Performance: 813.709 0.029 +85: Performance: 1208.671 0.020 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197777,13 +197815,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 26 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.6 +85: Time: 0.002 0.001 193.1 85: (ns/day) (hour/ns) -85: Performance: 859.878 0.028 +85: Performance: 1345.842 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197834,9 +197872,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.0 +85: Time: 0.002 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 1368.261 0.018 +85: Performance: 1531.343 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197888,9 +197926,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 1339.260 0.018 +85: Performance: 1494.564 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -197938,13 +197976,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 30 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.4 +85: Time: 0.002 0.001 191.8 85: (ns/day) (hour/ns) -85: Performance: 1330.726 0.018 +85: Performance: 1510.875 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 85: @@ -197992,16 +198030,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.3 +85: Time: 0.002 0.001 193.5 85: (ns/day) (hour/ns) -85: Performance: 1290.312 0.019 +85: Performance: 1257.007 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (52 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -198047,13 +198085,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 24 % of the run time was spent communicating energies, +85: NOTE: 25 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.7 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 970.554 0.025 +85: Performance: 1245.193 0.019 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198098,13 +198136,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 26 % of the run time was spent communicating energies, +85: NOTE: 24 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.5 +85: Time: 0.002 0.001 193.4 85: (ns/day) (hour/ns) -85: Performance: 1164.463 0.021 +85: Performance: 1303.140 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198151,13 +198189,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 29 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.5 +85: Time: 0.001 0.001 190.2 85: (ns/day) (hour/ns) -85: Performance: 906.636 0.026 +85: Performance: 2008.998 0.012 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198205,13 +198243,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 29 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.6 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 847.983 0.028 +85: Performance: 1432.363 0.017 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198259,13 +198297,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 35 % of the run time was spent communicating energies, +85: NOTE: 28 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.1 +85: Time: 0.002 0.001 192.5 85: (ns/day) (hour/ns) -85: Performance: 765.957 0.031 +85: Performance: 1482.872 0.016 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 85: @@ -198313,16 +198351,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.5 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1043.991 0.023 +85: Performance: 1712.703 0.014 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (63 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -198374,19 +198412,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.5%. 85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Part of the total run time spent waiting due to load imbalance: 2.5%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 16 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 193.0 +85: Time: 0.004 0.002 193.9 85: (ns/day) (hour/ns) -85: Performance: 550.545 0.044 +85: Performance: 789.213 0.030 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198437,23 +198476,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.6%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.5%. -85: +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.3%. +85: The balanceable part of the MD step is 56%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.4%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 14 % of the run time was spent in domain decomposition, -85: 3 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.7 +85: Time: 0.003 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 638.569 0.038 +85: Performance: 1012.007 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198516,15 +198552,18 @@ 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. 85: Average load imbalance: 6.5%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.2%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.0%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 5 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.5 +85: Time: 0.003 0.001 192.6 85: (ns/day) (hour/ns) -85: Performance: 904.175 0.027 +85: Performance: 1004.909 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198587,16 +198626,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.7%. -85: The balanceable part of the MD step is 46%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.5%. +85: Average load imbalance: 10.6%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.7%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.6 +85: Time: 0.003 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 918.121 0.026 +85: Performance: 1035.916 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -198659,16 +198698,16 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.0%. -85: The balanceable part of the MD step is 45%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.0%. +85: Average load imbalance: 10.7%. +85: The balanceable part of the MD step is 42%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.5%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.0 +85: Time: 0.003 0.002 191.8 85: (ns/day) (hour/ns) -85: Performance: 964.250 0.025 +85: Performance: 973.314 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 85: @@ -198731,22 +198770,24 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 10.9%. -85: The balanceable part of the MD step is 35%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.8%. +85: Average load imbalance: 11.4%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: -85: NOTE: 16 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options +85: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 193.4 +85: Time: 0.003 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 816.189 0.029 +85: Performance: 1026.338 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (49 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (35 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -198807,24 +198848,19 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 9.4%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 5.0%. +85: Average load imbalance: 3.6%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: -85: NOTE: 5.0 % of the available CPU time was lost due to load imbalance -85: in the domain decomposition. -85: You can consider manually changing the decomposition (option -dd); -85: e.g. by using fewer domains along the box dimension in which there is -85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.3 +85: Time: 0.004 0.002 193.4 85: (ns/day) (hour/ns) -85: Performance: 687.835 0.035 +85: Performance: 744.528 0.032 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198884,9 +198920,9 @@ 85: 85: Dynamic load balancing report: 85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.4%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.0%. +85: Average load imbalance: 6.2%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 3.4%. 85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: @@ -198894,9 +198930,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.7 +85: Time: 0.003 0.002 191.9 85: (ns/day) (hour/ns) -85: Performance: 905.504 0.027 +85: Performance: 898.832 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198957,20 +198993,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 7.4%. -85: The balanceable part of the MD step is 42%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 3.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 11 % of the run time was spent communicating energies, +85: NOTE: 5 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.8 +85: Time: 0.005 0.003 188.5 85: (ns/day) (hour/ns) -85: Performance: 868.362 0.028 +85: Performance: 587.451 0.041 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199032,20 +199067,19 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 8.3%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 4.1%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 2.9%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: -85: NOTE: 9 % of the run time was spent communicating energies, +85: NOTE: 5 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.1 +85: Time: 0.005 0.003 191.4 85: (ns/day) (hour/ns) -85: Performance: 925.292 0.026 +85: Performance: 558.151 0.043 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199107,19 +199141,25 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.9%. -85: The balanceable part of the MD step is 55%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.0%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 10.2%. +85: The balanceable part of the MD step is 51%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 5.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: +85: NOTE: 5.2 % of the available CPU time was lost due to load imbalance +85: in the domain decomposition. +85: You can consider manually changing the decomposition (option -dd); +85: e.g. by using fewer domains along the box dimension in which there is +85: considerable inhomogeneity in the simulated system. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 192.1 +85: Time: 0.005 0.003 190.2 85: (ns/day) (hour/ns) -85: Performance: 1092.691 0.022 +85: Performance: 587.171 0.041 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 85: @@ -199181,19 +199221,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.8%. -85: The balanceable part of the MD step is 54%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 8.1%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 4.3%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: +85: NOTE: 6 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 190.3 +85: Time: 0.005 0.003 189.9 85: (ns/day) (hour/ns) -85: Performance: 534.820 0.045 +85: Performance: 578.432 0.041 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (44 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (56 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -199246,18 +199290,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.3%. -85: The balanceable part of the MD step is 59%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.8%. -85: +85: Average load imbalance: 2.8%. +85: The balanceable part of the MD step is 53%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 192.5 +85: Time: 0.007 0.004 193.1 85: (ns/day) (hour/ns) -85: Performance: 438.414 0.055 +85: Performance: 403.365 0.059 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199309,18 +199350,15 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 1.2%. -85: The balanceable part of the MD step is 63%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.7%. -85: +85: Average load imbalance: 0.8%. +85: The balanceable part of the MD step is 61%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: -85: NOTE: 6 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 192.0 +85: Time: 0.005 0.003 192.5 85: (ns/day) (hour/ns) -85: Performance: 485.373 0.049 +85: Performance: 532.739 0.045 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199374,18 +199412,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.5%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.3%. +85: Average load imbalance: 1.0%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.5%. 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 190.1 +85: Time: 0.004 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 686.073 0.035 +85: Performance: 690.611 0.035 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199440,18 +199478,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.1%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.1%. +85: Average load imbalance: 3.5%. +85: The balanceable part of the MD step is 45%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.6%. 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.002 190.9 +85: Time: 0.004 0.002 192.2 85: (ns/day) (hour/ns) -85: Performance: 605.077 0.040 +85: Performance: 678.966 0.035 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -199505,19 +199543,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.8%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.4%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.2%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.2%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 192.3 +85: Time: 0.004 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 567.326 0.042 +85: Performance: 778.000 0.031 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 85: @@ -199571,22 +199610,23 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.4%. -85: The balanceable part of the MD step is 53%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.8%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 5.5%. +85: The balanceable part of the MD step is 52%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.9%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 188.0 +85: Time: 0.003 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 730.274 0.033 +85: Performance: 828.427 0.029 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (69 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (60 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -199632,13 +199672,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 193.3 +85: Time: 0.004 0.002 191.7 85: (ns/day) (hour/ns) -85: Performance: 568.006 0.042 +85: Performance: 780.761 0.031 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199683,13 +199723,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.8 +85: Time: 0.003 0.002 190.8 85: (ns/day) (hour/ns) -85: Performance: 695.759 0.034 +85: Performance: 944.442 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199744,13 +199784,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.2 +85: Time: 0.003 0.001 190.5 85: (ns/day) (hour/ns) -85: Performance: 936.403 0.026 +85: Performance: 1028.566 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199806,13 +199846,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 5 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.5 +85: Time: 0.003 0.002 192.2 85: (ns/day) (hour/ns) -85: Performance: 824.546 0.029 +85: Performance: 839.146 0.029 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -199868,13 +199908,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.1 +85: Time: 0.003 0.001 190.4 85: (ns/day) (hour/ns) -85: Performance: 875.146 0.027 +85: Performance: 1064.649 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 85: @@ -199930,16 +199970,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 6 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 190.5 +85: Time: 0.003 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 968.495 0.025 +85: Performance: 936.901 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (48 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (41 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -199993,13 +200033,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.2 +85: Time: 0.003 0.001 191.4 85: (ns/day) (hour/ns) -85: Performance: 815.541 0.029 +85: Performance: 1036.526 0.023 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200052,13 +200092,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 10 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 191.4 +85: Time: 0.003 0.002 192.0 85: (ns/day) (hour/ns) -85: Performance: 892.710 0.027 +85: Performance: 921.555 0.026 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200113,13 +200153,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 9 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.6 +85: Time: 0.003 0.001 190.9 85: (ns/day) (hour/ns) -85: Performance: 791.443 0.030 +85: Performance: 1062.629 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200179,9 +200219,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 190.6 +85: Time: 0.003 0.001 191.3 85: (ns/day) (hour/ns) -85: Performance: 979.894 0.024 +85: Performance: 1033.743 0.023 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200237,13 +200277,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 9 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 188.2 +85: Time: 0.003 0.001 190.6 85: (ns/day) (hour/ns) -85: Performance: 564.726 0.042 +85: Performance: 1081.755 0.022 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 85: @@ -200299,13 +200339,16 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 9 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 168.8 +85: Time: 0.003 0.002 191.5 85: (ns/day) (hour/ns) -85: Performance: 474.403 0.051 +85: Performance: 979.193 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (48 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -200351,10 +200394,13 @@ 85: 85: Writing final coordinates. 85: +85: NOTE: 10 % of the run time was spent communicating energies, +85: you might want to increase some nst* mdp options +85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 190.8 +85: Time: 0.003 0.002 189.6 85: (ns/day) (hour/ns) -85: Performance: 457.764 0.052 +85: Performance: 875.520 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200399,13 +200445,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 189.5 +85: Time: 0.003 0.001 191.7 85: (ns/day) (hour/ns) -85: Performance: 636.918 0.038 +85: Performance: 994.526 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200452,13 +200498,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.5 +85: Time: 0.002 0.001 188.8 85: (ns/day) (hour/ns) -85: Performance: 706.936 0.034 +85: Performance: 1329.146 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200506,13 +200552,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 189.9 +85: Time: 0.002 0.001 189.7 85: (ns/day) (hour/ns) -85: Performance: 795.994 0.030 +85: Performance: 1207.723 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -200560,13 +200606,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.002 188.6 +85: Time: 0.002 0.001 189.2 85: (ns/day) (hour/ns) -85: Performance: 601.327 0.040 +85: Performance: 1262.417 0.019 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 85: @@ -200614,16 +200660,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 187.8 +85: Time: 0.003 0.001 191.0 85: (ns/day) (hour/ns) -85: Performance: 628.760 0.038 +85: Performance: 1005.319 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (67 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (34 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -200669,13 +200715,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 191.1 +85: Time: 0.003 0.002 192.5 85: (ns/day) (hour/ns) -85: Performance: 531.544 0.045 +85: Performance: 883.493 0.027 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200720,13 +200766,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.003 192.4 +85: Time: 0.003 0.002 191.4 85: (ns/day) (hour/ns) -85: Performance: 564.079 0.043 +85: Performance: 977.717 0.025 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200781,13 +200827,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 8 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 173.8 +85: Time: 0.003 0.002 192.6 85: (ns/day) (hour/ns) -85: Performance: 836.583 0.029 +85: Performance: 864.584 0.028 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200843,13 +200889,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent communicating energies, +85: NOTE: 15 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 187.8 +85: Time: 0.003 0.002 192.8 85: (ns/day) (hour/ns) -85: Performance: 718.269 0.033 +85: Performance: 811.191 0.030 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -200905,13 +200951,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.0 +85: Time: 0.003 0.002 192.1 85: (ns/day) (hour/ns) -85: Performance: 749.646 0.032 +85: Performance: 904.639 0.027 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 85: @@ -200967,16 +201013,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 5 % of the run time was spent communicating energies, +85: NOTE: 14 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 189.4 +85: Time: 0.004 0.002 193.2 85: (ns/day) (hour/ns) -85: Performance: 1026.766 0.023 +85: Performance: 755.114 0.032 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (54 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (36 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -201032,13 +201078,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 17 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.5 +85: Time: 0.005 0.003 193.1 85: (ns/day) (hour/ns) -85: Performance: 659.169 0.036 +85: Performance: 553.264 0.043 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201093,13 +201139,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 12 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.009 0.005 192.4 +85: Time: 0.007 0.004 191.2 85: (ns/day) (hour/ns) -85: Performance: 317.950 0.075 +85: Performance: 396.511 0.061 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201164,13 +201207,10 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, -85: you might want to increase some nst* mdp options -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.007 0.003 192.3 +85: Time: 0.006 0.003 190.4 85: (ns/day) (hour/ns) -85: Performance: 427.063 0.056 +85: Performance: 441.905 0.054 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201236,13 +201276,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 6 % of the run time was spent communicating energies, +85: NOTE: 5 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 189.7 +85: Time: 0.006 0.003 188.0 85: (ns/day) (hour/ns) -85: Performance: 503.625 0.048 +85: Performance: 440.074 0.055 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201308,13 +201348,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 13 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 192.8 +85: Time: 0.006 0.003 189.0 85: (ns/day) (hour/ns) -85: Performance: 474.165 0.051 +85: Performance: 485.966 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 85: @@ -201380,16 +201420,16 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 11 % of the run time was spent communicating energies, +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 192.1 +85: Time: 0.006 0.003 191.5 85: (ns/day) (hour/ns) -85: Performance: 486.792 0.049 +85: Performance: 492.650 0.049 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (70 ms) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (69 ms) 85: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -201435,13 +201475,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 21 % of the run time was spent communicating energies, +85: NOTE: 7 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.006 0.003 194.3 +85: Time: 0.006 0.003 192.7 85: (ns/day) (hour/ns) -85: Performance: 513.254 0.047 +85: Performance: 486.350 0.049 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201486,13 +201526,17 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 13 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 1 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 8 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 191.9 +85: Time: 0.005 0.003 192.9 85: (ns/day) (hour/ns) -85: Performance: 659.804 0.036 +85: Performance: 566.804 0.042 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201539,13 +201583,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 13 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.8 +85: Time: 0.004 0.002 191.2 85: (ns/day) (hour/ns) -85: Performance: 751.796 0.032 +85: Performance: 738.193 0.033 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201593,13 +201637,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 13 % of the run time was spent communicating energies, +85: NOTE: 11 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.004 0.002 192.5 +85: Time: 0.004 0.002 191.1 85: (ns/day) (hour/ns) -85: Performance: 723.967 0.033 +85: Performance: 721.888 0.033 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -201651,9 +201695,9 @@ 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.002 193.6 +85: Time: 0.004 0.002 191.1 85: (ns/day) (hour/ns) -85: Performance: 631.726 0.038 +85: Performance: 716.973 0.033 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 85: @@ -201701,22 +201745,22 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 7 % of the run time was spent communicating energies, +85: NOTE: 10 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.005 0.002 190.1 +85: Time: 0.004 0.002 191.1 85: (ns/day) (hour/ns) -85: Performance: 603.447 0.040 +85: Performance: 713.279 0.034 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (48 ms) -85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1318 ms total) +85: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (52 ms) +85: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1110 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 25 tests from 1 test suite ran. (1325 ms total) +85: [==========] 25 tests from 1 test suite ran. (1116 ms total) 85: [ PASSED ] 25 tests. -85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.34 sec +85/92 Test #85: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.13 sec test 86 Start 86: MdrunCoordinationConstraintsTests1Rank @@ -201782,9 +201826,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1655.629 0.014 +86: Performance: 1865.716 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201840,9 +201884,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 1950.790 0.012 +86: Performance: 2094.016 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201908,9 +201952,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.6 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2561.577 0.009 +86: Performance: 2417.815 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201977,9 +202021,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2326.508 0.010 +86: Performance: 2476.123 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202046,9 +202090,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.0 86: (ns/day) (hour/ns) -86: Performance: 2379.526 0.010 +86: Performance: 2345.999 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 86: @@ -202115,12 +202159,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2327.387 0.010 +86: Performance: 2357.671 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1315 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1335 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -202177,9 +202221,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 98.4 +86: Time: 0.002 0.002 98.3 86: (ns/day) (hour/ns) -86: Performance: 625.124 0.038 +86: Performance: 746.739 0.032 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202235,9 +202279,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1086.716 0.022 +86: Performance: 2114.862 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202295,9 +202339,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2336.213 0.010 +86: Performance: 2467.198 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202356,9 +202400,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2215.244 0.011 +86: Performance: 2208.890 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202419,7 +202463,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2264.924 0.011 +86: Performance: 2186.934 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 86: @@ -202478,12 +202522,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2160.096 0.011 +86: Performance: 2059.022 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1319 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1348 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -202540,9 +202584,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.9 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 410.843 0.058 +86: Performance: 382.907 0.063 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202600,7 +202644,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1990.499 0.012 +86: Performance: 2059.710 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202658,9 +202702,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2278.326 0.011 +86: Performance: 2453.442 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202719,9 +202763,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2268.260 0.011 +86: Performance: 2334.442 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -202780,9 +202824,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2274.121 0.011 +86: Performance: 2257.455 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 86: @@ -202841,12 +202885,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2170.752 0.011 +86: Performance: 2224.844 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1260 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1383 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -202899,9 +202943,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.1 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 413.657 0.058 +86: Performance: 467.562 0.051 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202953,9 +202997,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2119.957 0.011 +86: Performance: 2294.448 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203017,9 +203061,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2401.791 0.010 +86: Performance: 2515.555 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203082,9 +203126,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.5 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2256.628 0.011 +86: Performance: 2305.611 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203147,9 +203191,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2259.939 0.011 +86: Performance: 2360.381 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 86: @@ -203212,12 +203256,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2328.267 0.010 +86: Performance: 2363.097 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1242 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1417 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -203270,9 +203314,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 98.9 +86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 406.425 0.059 +86: Performance: 414.659 0.058 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203324,9 +203368,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1987.930 0.012 +86: Performance: 2186.158 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203380,9 +203424,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2431.174 0.010 +86: Performance: 2364.004 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203437,9 +203481,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 92.6 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2276.642 0.011 +86: Performance: 2264.092 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -203496,7 +203540,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2308.203 0.010 +86: Performance: 2303.887 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 86: @@ -203553,10 +203597,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2298.729 0.010 +86: Performance: 2303.887 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1219 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1334 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -203609,9 +203653,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.004 0.004 99.0 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 413.852 0.058 +86: Performance: 487.582 0.049 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203663,9 +203707,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2051.480 0.012 +86: Performance: 2095.440 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203721,7 +203765,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2407.422 0.010 +86: Performance: 2396.186 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203776,9 +203820,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2262.429 0.011 +86: Performance: 2275.801 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -203833,9 +203877,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2334.442 0.010 +86: Performance: 2299.587 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 86: @@ -203890,12 +203934,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.0 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2176.119 0.011 +86: Performance: 2308.203 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1234 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1359 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -203950,7 +203994,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 464.460 0.052 +86: Performance: 424.108 0.057 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204002,9 +204046,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 1996.951 0.012 +86: Performance: 2091.882 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204066,9 +204110,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2254.151 0.011 +86: Performance: 2385.054 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204131,9 +204175,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2050.797 0.012 +86: Performance: 2291.035 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204198,7 +204242,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2235.339 0.011 +86: Performance: 2227.257 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 86: @@ -204263,10 +204307,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2208.098 0.011 +86: Performance: 2197.073 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1270 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1331 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -204321,7 +204365,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.1 86: (ns/day) (hour/ns) -86: Performance: 400.976 0.060 +86: Performance: 407.608 0.059 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204373,9 +204417,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.2 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1838.983 0.013 +86: Performance: 1933.039 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204429,9 +204473,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2142.815 0.011 +86: Performance: 2285.087 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204488,7 +204532,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.0 86: (ns/day) (hour/ns) -86: Performance: 2167.697 0.011 +86: Performance: 2151.045 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -204543,9 +204587,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2158.582 0.011 +86: Performance: 1983.449 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 86: @@ -204600,12 +204644,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2141.326 0.011 +86: Performance: 2082.689 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1256 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1337 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -204658,9 +204702,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.004 99.1 +86: Time: 0.003 0.003 99.0 86: (ns/day) (hour/ns) -86: Performance: 418.291 0.057 +86: Performance: 423.089 0.057 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -204712,9 +204756,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1940.344 0.012 +86: Performance: 2027.178 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -204770,7 +204814,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2207.307 0.011 +86: Performance: 2291.888 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204825,9 +204869,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2078.473 0.012 +86: Performance: 2071.484 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -204882,9 +204926,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2094.016 0.011 +86: Performance: 2105.466 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 86: @@ -204939,12 +204983,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 93.0 86: (ns/day) (hour/ns) -86: Performance: 2117.770 0.011 +86: Performance: 2007.362 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1251 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1348 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -205003,7 +205047,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.3 86: (ns/day) (hour/ns) -86: Performance: 367.928 0.065 +86: Performance: 362.431 0.066 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205059,9 +205103,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1511.802 0.016 +86: Performance: 1561.621 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205127,9 +205171,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1762.184 0.014 +86: Performance: 1787.233 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205196,9 +205240,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 1643.263 0.015 +86: Performance: 1624.201 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205265,9 +205309,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.2 86: (ns/day) (hour/ns) -86: Performance: 1603.069 0.015 +86: Performance: 1626.345 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 86: @@ -205336,10 +205380,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1678.179 0.014 +86: Performance: 1569.578 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1241 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1352 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -205396,9 +205440,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 98.1 +86: Time: 0.001 0.001 97.8 86: (ns/day) (hour/ns) -86: Performance: 1217.509 0.020 +86: Performance: 1350.415 0.018 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205454,9 +205498,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1468.206 0.016 +86: Performance: 1534.012 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205514,9 +205558,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1596.836 0.015 +86: Performance: 1652.520 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205577,7 +205621,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1580.450 0.015 +86: Performance: 1587.782 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -205636,9 +205680,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1501.851 0.016 +86: Performance: 1545.170 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 86: @@ -205697,12 +205741,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1523.015 0.016 +86: Performance: 1578.425 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1257 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1336 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -205755,9 +205799,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 99.0 +86: Time: 0.003 0.003 98.8 86: (ns/day) (hour/ns) -86: Performance: 470.131 0.051 +86: Performance: 544.174 0.044 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -205809,9 +205853,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1543.622 0.016 +86: Performance: 1582.073 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -205873,9 +205917,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1695.265 0.014 +86: Performance: 1681.844 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -205938,9 +205982,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1600.154 0.015 +86: Performance: 1613.988 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206003,9 +206047,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1632.810 0.015 +86: Performance: 1603.904 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 86: @@ -206068,12 +206112,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1609.351 0.015 +86: Performance: 1641.075 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1227 ms) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1303 ms) 86: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -206128,7 +206172,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.004 0.004 99.0 86: (ns/day) (hour/ns) -86: Performance: 374.755 0.064 +86: Performance: 401.028 0.060 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206180,9 +206224,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1465.761 0.016 +86: Performance: 1540.148 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206236,9 +206280,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1638.892 0.015 +86: Performance: 1660.090 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206293,9 +206337,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1581.261 0.015 +86: Performance: 1518.510 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206350,9 +206394,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1556.098 0.015 +86: Performance: 1441.749 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 86: @@ -206407,18 +206451,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1567.182 0.015 +86: Performance: 1576.002 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1262 ms) -86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (16359 ms total) +86: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1332 ms) +86: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17521 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 13 tests from 1 test suite ran. (16372 ms total) +86: [==========] 13 tests from 1 test suite ran. (17529 ms total) 86: [ PASSED ] 13 tests. -86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 16.40 sec +86/92 Test #86: MdrunCoordinationConstraintsTests1Rank .... Passed 17.55 sec test 87 Start 87: MdrunCoordinationConstraintsTests2Ranks @@ -206489,23 +206533,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.4%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.4%. +87: Average load imbalance: 8.1%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.0%. 87: -87: NOTE: 5.4 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 21 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.6 +87: Time: 0.003 0.001 194.2 87: (ns/day) (hour/ns) -87: Performance: 1003.599 0.024 +87: Performance: 979.349 0.025 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -206566,11 +206605,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.3%. +87: Average load imbalance: 11.5%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.1%. +87: Part of the total run time spent waiting due to load imbalance: 5.2%. 87: -87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -206584,9 +206623,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.2 +87: Time: 0.002 0.001 194.0 87: (ns/day) (hour/ns) -87: Performance: 1078.724 0.022 +87: Performance: 1141.273 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -206657,11 +206696,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 13.7%. -87: The balanceable part of the MD step is 39%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.3%. +87: Average load imbalance: 13.8%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: -87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -206671,13 +206710,13 @@ 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 20 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1421.621 0.017 +87: Performance: 1480.200 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -206749,11 +206788,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 18.5%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.6%. +87: Average load imbalance: 16.7%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.7%. 87: -87: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.7 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -206767,9 +206806,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.9 +87: Time: 0.002 0.001 193.6 87: (ns/day) (hour/ns) -87: Performance: 1258.420 0.019 +87: Performance: 1201.833 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -206841,11 +206880,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 18.9%. +87: Average load imbalance: 18.3%. 87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 7.0%. +87: Part of the total run time spent waiting due to load imbalance: 6.9%. 87: -87: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.9 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -206855,13 +206894,13 @@ 87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 20 % of the run time was spent communicating energies, +87: NOTE: 19 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.8 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1278.662 0.019 +87: Performance: 1289.232 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 87: @@ -206933,30 +206972,30 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 18.3%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.7%. +87: Average load imbalance: 19.0%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.8%. 87: -87: NOTE: 6.7 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.8 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 13 % of the run time was spent in domain decomposition, -87: 7 % of the run time was spent in pair search, +87: 8 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.4 +87: Time: 0.002 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1235.331 0.019 +87: Performance: 1267.612 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1418 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1455 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -207018,18 +207057,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 9.7%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.6%. +87: Average load imbalance: 8.6%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.3%. 87: 87: -87: NOTE: 40 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.004 197.9 +87: Time: 0.008 0.004 197.8 87: (ns/day) (hour/ns) -87: Performance: 340.017 0.071 +87: Performance: 347.311 0.069 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207090,27 +207129,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 12.2%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.3%. +87: Average load imbalance: 11.3%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.0%. 87: -87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.0 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 7 % of the run time was spent in pair search, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.6 +87: Time: 0.003 0.001 193.7 87: (ns/day) (hour/ns) -87: Performance: 1108.818 0.022 +87: Performance: 1049.773 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207173,17 +207212,17 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.3%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.1%. +87: Average load imbalance: 14.5%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.3%. 87: -87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.3 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 13 % of the run time was spent in domain decomposition, +87: NOTE: 12 % of the run time was spent in domain decomposition, 87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -207191,9 +207230,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.0 +87: Time: 0.002 0.001 192.8 87: (ns/day) (hour/ns) -87: Performance: 1222.825 0.020 +87: Performance: 1184.046 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207257,22 +207296,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 6.2%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.6%. +87: Average load imbalance: 14.0%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.0%. 87: +87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 5 % of the run time was spent in pair search, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.8 +87: Time: 0.002 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1668.859 0.014 +87: Performance: 1231.996 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207336,11 +207380,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.0%. +87: Average load imbalance: 14.9%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.4%. 87: -87: NOTE: 6.0 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.4 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -207354,9 +207398,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.3 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1148.722 0.021 +87: Performance: 1153.885 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 87: @@ -207420,11 +207464,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 15.1%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.3%. +87: Average load imbalance: 14.3%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.2%. 87: -87: NOTE: 6.3 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -207438,12 +207482,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.8 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1212.357 0.020 +87: Performance: 1171.772 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1358 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1499 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -207505,18 +207549,18 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 9.4%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Average load imbalance: 8.6%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 4.3%. 87: 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.006 0.003 196.8 87: (ns/day) (hour/ns) -87: Performance: 523.971 0.046 +87: Performance: 497.846 0.048 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -207577,11 +207621,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.2%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.3%. +87: Average load imbalance: 11.3%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.2%. 87: -87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.2 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -207595,9 +207639,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.8 +87: Time: 0.003 0.001 193.4 87: (ns/day) (hour/ns) -87: Performance: 1122.966 0.021 +87: Performance: 1109.417 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -207660,27 +207704,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 15.1%. -87: The balanceable part of the MD step is 38%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.7%. +87: Average load imbalance: 14.6%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.1%. 87: -87: NOTE: 5.7 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 14 % of the run time was spent in domain decomposition, -87: 7 % of the run time was spent in pair search, +87: 6 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 21 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.9 +87: Time: 0.002 0.001 193.3 87: (ns/day) (hour/ns) -87: Performance: 1097.363 0.022 +87: Performance: 1171.661 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -207744,11 +207788,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.4%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.1%. +87: Average load imbalance: 14.6%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.2%. 87: -87: NOTE: 6.1 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.2 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -207762,9 +207806,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.1 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1201.950 0.020 +87: Performance: 1143.392 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -207828,27 +207872,27 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 15.0%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.4%. +87: Average load imbalance: 14.2%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.8%. 87: -87: NOTE: 6.4 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.8 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: 7 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.003 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1188.386 0.020 +87: Performance: 1126.457 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 87: @@ -207911,31 +207955,26 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.8%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.3%. +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 2.1%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: -87: NOTE: 6.3 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 6 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.0 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1204.770 0.020 +87: Performance: 1499.840 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1353 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1467 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -207991,9 +208030,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 197.4 +87: Time: 0.008 0.004 197.7 87: (ns/day) (hour/ns) -87: Performance: 395.569 0.061 +87: Performance: 353.559 0.068 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208051,9 +208090,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.2 +87: Time: 0.002 0.001 193.1 87: (ns/day) (hour/ns) -87: Performance: 1253.172 0.019 +87: Performance: 1164.133 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208123,7 +208162,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 192.7 87: (ns/day) (hour/ns) -87: Performance: 1394.430 0.017 +87: Performance: 1281.721 0.019 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208188,13 +208227,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 192.9 87: (ns/day) (hour/ns) -87: Performance: 1351.452 0.018 +87: Performance: 1183.591 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208259,13 +208298,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.7 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1302.451 0.018 +87: Performance: 1819.969 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 87: @@ -208330,16 +208366,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1275.749 0.019 +87: Performance: 1842.558 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1357 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1469 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -208395,9 +208428,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 197.4 +87: Time: 0.008 0.004 197.4 87: (ns/day) (hour/ns) -87: Performance: 394.556 0.061 +87: Performance: 376.231 0.064 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208451,13 +208484,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.7 +87: Time: 0.002 0.001 193.2 87: (ns/day) (hour/ns) -87: Performance: 1248.600 0.019 +87: Performance: 1161.500 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208513,13 +208546,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.7 +87: Time: 0.002 0.001 192.1 87: (ns/day) (hour/ns) -87: Performance: 1294.514 0.019 +87: Performance: 1372.834 0.017 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208576,13 +208609,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1294.378 0.019 +87: Performance: 1707.009 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -208639,13 +208669,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1283.724 0.019 +87: Performance: 1581.464 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 87: @@ -208702,16 +208732,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1286.808 0.019 +87: Performance: 1689.222 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1349 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1492 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -208766,10 +208793,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.004 197.3 +87: Time: 0.003 0.002 194.3 87: (ns/day) (hour/ns) -87: Performance: 416.003 0.058 +87: Performance: 871.002 0.028 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -208823,13 +208853,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.6 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1075.617 0.022 +87: Performance: 1621.636 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -208885,13 +208912,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.002 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1301.901 0.018 +87: Performance: 1831.058 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -208948,13 +208972,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1296.285 0.019 +87: Performance: 1541.883 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209011,13 +209035,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1278.131 0.019 +87: Performance: 1520.571 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 87: @@ -209074,16 +209098,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.6 +87: Time: 0.002 0.001 191.1 87: (ns/day) (hour/ns) -87: Performance: 1288.288 0.019 +87: Performance: 1323.436 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1377 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1830 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -209139,9 +209163,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.8 +87: Time: 0.008 0.004 197.6 87: (ns/day) (hour/ns) -87: Performance: 366.495 0.065 +87: Performance: 348.924 0.069 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209199,9 +209223,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 189.5 +87: Time: 0.003 0.001 194.3 87: (ns/day) (hour/ns) -87: Performance: 1076.180 0.022 +87: Performance: 1095.801 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209266,9 +209290,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.9 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1285.331 0.019 +87: Performance: 1801.343 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209334,9 +209358,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.5 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1529.822 0.016 +87: Performance: 1360.255 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209402,9 +209426,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 191.4 +87: Time: 0.002 0.001 193.7 87: (ns/day) (hour/ns) -87: Performance: 1892.365 0.013 +87: Performance: 1179.964 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 87: @@ -209470,12 +209494,12 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.3 +87: Time: 0.002 0.001 190.8 87: (ns/day) (hour/ns) -87: Performance: 1630.434 0.015 +87: Performance: 1725.898 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1388 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1999 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -209531,9 +209555,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 197.9 +87: Time: 0.006 0.003 196.6 87: (ns/day) (hour/ns) -87: Performance: 343.956 0.070 +87: Performance: 512.379 0.047 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209591,9 +209615,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.4 +87: Time: 0.003 0.001 194.3 87: (ns/day) (hour/ns) -87: Performance: 1144.985 0.021 +87: Performance: 1095.411 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -209649,13 +209673,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.0 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1222.461 0.020 +87: Performance: 1563.801 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -209712,13 +209736,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.1 +87: Time: 0.002 0.001 192.5 87: (ns/day) (hour/ns) -87: Performance: 1160.843 0.021 +87: Performance: 1317.915 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -209775,13 +209799,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 193.8 +87: Time: 0.003 0.001 194.0 87: (ns/day) (hour/ns) -87: Performance: 1136.641 0.021 +87: Performance: 1083.562 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 87: @@ -209842,12 +209866,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.9 +87: Time: 0.003 0.001 193.9 87: (ns/day) (hour/ns) -87: Performance: 1141.062 0.021 +87: Performance: 1039.499 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1372 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1836 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -209903,9 +209927,9 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.009 0.005 198.1 +87: Time: 0.009 0.004 197.6 87: (ns/day) (hour/ns) -87: Performance: 318.838 0.075 +87: Performance: 336.764 0.071 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -209959,13 +209983,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 195.2 +87: Time: 0.002 0.001 193.5 87: (ns/day) (hour/ns) -87: Performance: 1027.965 0.023 +87: Performance: 1185.299 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210021,13 +210045,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 6 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.4 +87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1258.291 0.019 +87: Performance: 1419.492 0.017 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210084,13 +210108,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.2 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1144.454 0.021 +87: Performance: 1367.957 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210147,13 +210168,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 194.2 +87: Time: 0.003 0.001 194.1 87: (ns/day) (hour/ns) -87: Performance: 1099.713 0.022 +87: Performance: 1080.901 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 87: @@ -210214,12 +210235,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 194.1 +87: Time: 0.003 0.001 193.9 87: (ns/day) (hour/ns) -87: Performance: 1151.728 0.021 +87: Performance: 1132.358 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1382 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1694 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -210281,15 +210302,15 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 8.3%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.2%. +87: Average load imbalance: 7.3%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.9%. 87: 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 197.3 +87: Time: 0.009 0.004 196.9 87: (ns/day) (hour/ns) -87: Performance: 302.948 0.079 +87: Performance: 330.353 0.073 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210350,23 +210371,22 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 10.1%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.3%. +87: Average load imbalance: 9.4%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.9%. 87: -87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 11 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.2 +87: Time: 0.004 0.002 193.3 87: (ns/day) (hour/ns) -87: Performance: 824.325 0.029 +87: Performance: 718.395 0.033 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210437,7 +210457,7 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.0%. +87: Average load imbalance: 13.9%. 87: The balanceable part of the MD step is 47%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 6.6%. 87: @@ -210451,9 +210471,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.1 +87: Time: 0.003 0.002 192.8 87: (ns/day) (hour/ns) -87: Performance: 910.052 0.026 +87: Performance: 893.099 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -210525,20 +210545,15 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 14.9%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 6.6%. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.4%. 87: -87: NOTE: 6.6 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.4 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 846.584 0.028 +87: Performance: 1207.486 0.020 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -210610,20 +210625,20 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 16.1%. +87: Average load imbalance: 15.2%. 87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 7.2%. +87: Part of the total run time spent waiting due to load imbalance: 6.8%. 87: -87: NOTE: 7.2 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.8 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.6 +87: Time: 0.003 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 906.636 0.026 +87: Performance: 890.324 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 87: @@ -210695,23 +210710,23 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 15.8%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 7.1%. +87: Average load imbalance: 15.1%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.5%. 87: -87: NOTE: 7.1 % of the available CPU time was lost due to load imbalance +87: NOTE: 6.5 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.4 +87: Time: 0.003 0.002 193.3 87: (ns/day) (hour/ns) -87: Performance: 881.849 0.027 +87: Performance: 816.676 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1368 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1615 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -210773,18 +210788,15 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 7.9%. -87: The balanceable part of the MD step is 52%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 4.1%. -87: +87: Average load imbalance: 7.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.7%. 87: -87: NOTE: 5 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.008 0.004 196.5 +87: Time: 0.010 0.005 197.2 87: (ns/day) (hour/ns) -87: Performance: 382.456 0.063 +87: Performance: 301.229 0.080 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -210846,22 +210858,17 @@ 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. 87: Average load imbalance: 9.3%. -87: The balanceable part of the MD step is 55%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 4.9%. 87: -87: NOTE: 5.1 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 193.2 +87: Time: 0.004 0.002 193.5 87: (ns/day) (hour/ns) -87: Performance: 784.639 0.031 +87: Performance: 786.743 0.031 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -210924,11 +210931,11 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.5%. +87: Average load imbalance: 11.0%. 87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.9%. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: -87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is @@ -210938,9 +210945,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 192.9 +87: Time: 0.004 0.002 192.6 87: (ns/day) (hour/ns) -87: Performance: 851.970 0.028 +87: Performance: 795.788 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211004,23 +211011,23 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.8%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.9%. +87: Average load imbalance: 10.8%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.4%. 87: -87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.4 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 192.8 +87: Time: 0.004 0.002 192.7 87: (ns/day) (hour/ns) -87: Performance: 780.415 0.031 +87: Performance: 769.305 0.031 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211084,23 +211091,23 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.4%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.9%. +87: Average load imbalance: 11.1%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. 87: -87: NOTE: 5.9 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.0 +87: Time: 0.004 0.002 192.8 87: (ns/day) (hour/ns) -87: Performance: 820.100 0.029 +87: Performance: 788.859 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 87: @@ -211164,26 +211171,26 @@ 87: 87: Dynamic load balancing report: 87: DLB got disabled because it was unsuitable to use. -87: Average load imbalance: 11.3%. -87: The balanceable part of the MD step is 51%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.8%. +87: Average load imbalance: 11.0%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.6%. 87: -87: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +87: NOTE: 5.6 % of the available CPU time was lost due to load imbalance 87: in the domain decomposition. 87: You can consider manually changing the decomposition (option -dd); 87: e.g. by using fewer domains along the box dimension in which there is 87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.1 +87: Time: 0.004 0.002 192.6 87: (ns/day) (hour/ns) -87: Performance: 817.706 0.029 +87: Performance: 789.516 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1361 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2153 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -211238,10 +211245,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 5 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.9 +87: Time: 0.006 0.003 182.4 87: (ns/day) (hour/ns) -87: Performance: 284.830 0.084 +87: Performance: 481.202 0.050 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211295,13 +211305,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 5 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.2 +87: Time: 0.002 0.001 188.4 87: (ns/day) (hour/ns) -87: Performance: 809.114 0.030 +87: Performance: 1142.967 0.021 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211365,13 +211375,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.5 +87: Time: 0.003 0.002 192.1 87: (ns/day) (hour/ns) -87: Performance: 904.042 0.027 +87: Performance: 821.139 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211440,9 +211450,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.0 +87: Time: 0.004 0.002 191.7 87: (ns/day) (hour/ns) -87: Performance: 858.260 0.028 +87: Performance: 802.265 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211507,13 +211517,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 6 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.5 +87: Time: 0.003 0.002 190.4 87: (ns/day) (hour/ns) -87: Performance: 872.296 0.028 +87: Performance: 957.506 0.025 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 87: @@ -211582,12 +211589,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 190.6 +87: Time: 0.003 0.002 191.9 87: (ns/day) (hour/ns) -87: Performance: 955.872 0.025 +87: Performance: 809.008 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1376 ms) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (2891 ms) 87: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -211642,10 +211649,13 @@ 87: 87: Writing final coordinates. 87: +87: NOTE: 7 % of the run time was spent communicating energies, +87: you might want to increase some nst* mdp options +87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.010 0.005 196.8 +87: Time: 0.005 0.002 193.7 87: (ns/day) (hour/ns) -87: Performance: 295.423 0.081 +87: Performance: 618.223 0.039 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -211699,13 +211709,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 7 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 191.9 +87: Time: 0.003 0.002 191.0 87: (ns/day) (hour/ns) -87: Performance: 793.584 0.030 +87: Performance: 855.400 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -211765,9 +211775,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.5 +87: Time: 0.003 0.002 190.8 87: (ns/day) (hour/ns) -87: Performance: 838.518 0.029 +87: Performance: 893.228 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -211828,9 +211838,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.4 +87: Time: 0.003 0.002 190.7 87: (ns/day) (hour/ns) -87: Performance: 814.678 0.029 +87: Performance: 967.506 0.025 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -211887,13 +211897,10 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 191.6 +87: Time: 0.003 0.001 188.4 87: (ns/day) (hour/ns) -87: Performance: 819.664 0.029 +87: Performance: 1088.925 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 87: @@ -211950,22 +211957,19 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, -87: you might want to increase some nst* mdp options -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 192.7 +87: Time: 0.006 0.003 189.4 87: (ns/day) (hour/ns) -87: Performance: 715.599 0.034 +87: Performance: 476.421 0.050 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1390 ms) -87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (17857 ms total) +87: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3238 ms) +87: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24643 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 13 tests from 1 test suite ran. (17870 ms total) +87: [==========] 13 tests from 1 test suite ran. (24649 ms total) 87: [ PASSED ] 13 tests. -87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 17.89 sec +87/92 Test #87: MdrunCoordinationConstraintsTests2Ranks ... Passed 24.66 sec test 88 Start 88: MdrunFEPTests @@ -212032,9 +212036,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.011 0.006 198.4 +88: Time: 0.010 0.005 198.2 88: (ns/day) (hour/ns) -88: Performance: 261.230 0.092 +88: Performance: 304.633 0.079 88: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 88: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 88: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 @@ -212054,10 +212058,10 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.007 0.004 195.2 +88: Time: 0.006 0.003 194.5 88: (ns/day) (hour/ns) -88: Performance: 211.086 0.114 -88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (58 ms) +88: Performance: 255.143 0.094 +88: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (47 ms) 88: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -212115,11 +212119,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.003 0.002 196.5 +88: Time: 0.004 0.002 197.3 88: (ns/day) (hour/ns) -88: Performance: 97.626 0.246 -88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (20 ms) -88: [----------] 2 tests from ExpandedEnsembleTest (79 ms total) +88: Performance: 76.012 0.316 +88: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (18 ms) +88: [----------] 2 tests from ExpandedEnsembleTest (66 ms total) 88: 88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d @@ -212166,7 +212170,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1101850 +88: Setting the LD random seed to -44138693 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212207,13 +212211,13 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.134 0.067 199.9 +88: Time: 0.136 0.068 199.8 88: (ns/day) (hour/ns) -88: Performance: 27.042 0.888 +88: Performance: 26.565 0.903 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 88: -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (148 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (192 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -212258,7 +212262,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to 1404009343 +88: Setting the LD random seed to -22189697 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212299,12 +212303,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.130 0.065 199.9 +88: Time: 0.117 0.058 199.8 88: (ns/day) (hour/ns) -88: Performance: 27.982 0.858 +88: Performance: 31.071 0.772 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (142 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (185 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -212357,7 +212361,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -1110581505 +88: Setting the LD random seed to 2010620861 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212398,12 +212402,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.099 0.049 199.8 +88: Time: 0.101 0.051 199.7 88: (ns/day) (hour/ns) -88: Performance: 36.670 0.654 +88: Performance: 35.822 0.670 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (126 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (186 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -212442,7 +212446,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to -50968214 +88: Setting the LD random seed to -6363395 88: 88: Generated 171 of the 171 non-bonded parameter combinations 88: @@ -212528,12 +212532,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.125 0.063 199.7 +88: Time: 0.074 0.037 199.7 88: (ns/day) (hour/ns) -88: Performance: 28.899 0.830 +88: Performance: 48.834 0.491 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (81 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (68 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -212572,7 +212576,7 @@ 88: neutralize your system with counter ions, possibly in combination with a 88: physiological salt concentration. 88: -88: Setting the LD random seed to 456491003 +88: Setting the LD random seed to -1048769 88: 88: Generated 190 of the 190 non-bonded parameter combinations 88: @@ -212662,12 +212666,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.111 0.055 199.8 +88: Time: 0.074 0.037 199.7 88: (ns/day) (hour/ns) -88: Performance: 32.729 0.733 +88: Performance: 48.716 0.493 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (79 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (56 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -212717,7 +212721,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 100 steps, 0.1 ps. -88: Setting the LD random seed to 1073348094 +88: Setting the LD random seed to -31199501 88: 88: Generated 153 of the 153 non-bonded parameter combinations 88: @@ -212758,11 +212762,11 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.375 0.187 199.9 +88: Time: 0.307 0.154 199.9 88: (ns/day) (hour/ns) -88: Performance: 46.550 0.516 +88: Performance: 56.807 0.422 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (277 ms) +88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (232 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -212862,7 +212866,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -9049777 +88: Setting the LD random seed to -1126170635 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -212901,12 +212905,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.178 0.089 199.9 +88: Time: 0.171 0.086 199.9 88: (ns/day) (hour/ns) -88: Performance: 20.380 1.178 +88: Performance: 21.198 1.132 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (165 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (163 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -213012,7 +213016,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -268697634 +88: Setting the LD random seed to -1188189 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213051,12 +213055,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.181 0.090 199.9 +88: Time: 0.171 0.086 199.9 88: (ns/day) (hour/ns) -88: Performance: 20.072 1.196 +88: Performance: 21.177 1.133 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (167 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (164 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -213096,7 +213100,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -642910241 +88: Setting the LD random seed to -206045203 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213135,12 +213139,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.056 0.028 199.6 +88: Time: 0.060 0.030 199.5 88: (ns/day) (hour/ns) -88: Performance: 64.706 0.371 +88: Performance: 60.744 0.395 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (102 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (107 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 88: 88: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -213178,12 +213182,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.055 0.028 199.6 +88: Time: 0.057 0.028 199.6 88: (ns/day) (hour/ns) -88: Performance: 65.457 0.367 +88: Performance: 63.970 0.375 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: Setting the LD random seed to -830537927 +88: Setting the LD random seed to 1852632757 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213218,7 +213222,7 @@ 88: Estimate for the relative computational load of the PME mesh part: 0.87 88: 88: This run will generate roughly 0 Mb of data -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (101 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (136 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -213266,7 +213270,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -37753130 +88: Setting the LD random seed to -49938 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213305,12 +213309,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.131 0.066 199.8 +88: Time: 0.115 0.057 199.8 88: (ns/day) (hour/ns) -88: Performance: 27.585 0.870 +88: Performance: 31.597 0.760 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (141 ms) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (134 ms) 88: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -213358,7 +213362,7 @@ 88: Consider using -pin on (and -pinoffset in case you run multiple jobs). 88: starting mdrun 'AA' 88: 20 steps, 0.0 ps. -88: Setting the LD random seed to -67668547 +88: Setting the LD random seed to -34734369 88: 88: Generated 136 of the 136 non-bonded parameter combinations 88: @@ -213397,18 +213401,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.062 0.031 199.7 +88: Time: 0.054 0.027 199.6 88: (ns/day) (hour/ns) -88: Performance: 58.708 0.409 +88: Performance: 66.947 0.358 88: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (105 ms) -88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1645 ms total) +88: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (108 ms) +88: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1744 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 14 tests from 2 test suites ran. (1745 ms total) +88: [==========] 14 tests from 2 test suites ran. (1829 ms total) 88: [ PASSED ] 14 tests. -88/92 Test #88: MdrunFEPTests ............................. Passed 1.77 sec +88/92 Test #88: MdrunFEPTests ............................. Passed 1.86 sec test 89 Start 89: MdrunPullTests @@ -213466,15 +213470,15 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 12 % of the run time was spent in pair search, +89: NOTE: 11 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.064 0.032 199.7 +89: Time: 0.068 0.034 199.6 89: (ns/day) (hour/ns) -89: Performance: 56.547 0.424 +89: Performance: 53.186 0.451 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (282 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (303 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213527,11 +213531,11 @@ 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.063 0.032 199.7 +89: Time: 0.064 0.032 199.7 89: (ns/day) (hour/ns) -89: Performance: 57.488 0.417 +89: Performance: 56.944 0.421 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (275 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (306 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213587,11 +213591,11 @@ 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.063 0.032 199.7 +89: Time: 0.061 0.031 199.7 89: (ns/day) (hour/ns) -89: Performance: 57.339 0.419 +89: Performance: 58.966 0.407 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (275 ms) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (289 ms) 89: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 89: Generating 1-4 interactions: fudge = 0.5 89: Pull group 1 'r_1' has 3 atoms @@ -213642,21 +213646,21 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 11 % of the run time was spent in pair search, +89: NOTE: 12 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.064 0.032 199.6 +89: Time: 0.071 0.036 199.6 89: (ns/day) (hour/ns) -89: Performance: 56.868 0.422 +89: Performance: 50.745 0.473 89: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (271 ms) -89: [----------] 4 tests from PullTest/PullIntegrationTest (1105 ms total) +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (289 ms) +89: [----------] 4 tests from PullTest/PullIntegrationTest (1189 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 4 tests from 1 test suite ran. (1119 ms total) +89: [==========] 4 tests from 1 test suite ran. (1200 ms total) 89: [ PASSED ] 4 tests. -89/92 Test #89: MdrunPullTests ............................ Passed 1.15 sec +89/92 Test #89: MdrunPullTests ............................ Passed 1.22 sec test 90 Start 90: MdrunRotationTests @@ -213699,7 +213703,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1927195646 +90: Setting the LD random seed to -100665416 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213718,13 +213722,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.007 0.003 196.1 +90: Time: 0.007 0.004 197.3 90: (ns/day) (hour/ns) -90: Performance: 1335.235 0.018 +90: Performance: 1231.001 0.019 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (17 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (12 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 90: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213757,7 +213761,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 67022839 +90: Setting the LD random seed to -152061977 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213776,13 +213780,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.001 192.6 +90: Time: 0.003 0.002 194.4 90: (ns/day) (hour/ns) -90: Performance: 3002.576 0.008 +90: Performance: 2919.766 0.008 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (12 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 90: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213815,7 +213819,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -134283393 +90: Setting the LD random seed to -80916753 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213834,13 +213838,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.002 194.2 +90: Time: 0.002 0.001 193.5 90: (ns/day) (hour/ns) -90: Performance: 2834.136 0.008 +90: Performance: 3614.842 0.007 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (10 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 90: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213873,7 +213877,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1147928577 +90: Setting the LD random seed to -1342282881 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213892,13 +213896,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.0 +90: Time: 0.003 0.001 193.8 90: (ns/day) (hour/ns) -90: Performance: 3814.609 0.006 +90: Performance: 3451.313 0.007 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (9 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 90: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213931,7 +213935,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -1751221985 +90: Setting the LD random seed to -42082841 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -213952,11 +213956,11 @@ 90: Core t (s) Wall t (s) (%) 90: Time: 0.002 0.001 193.5 90: (ns/day) (hour/ns) -90: Performance: 3729.303 0.006 +90: Performance: 3669.751 0.007 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (8 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (7 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 90: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -213989,7 +213993,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1878995902 +90: Setting the LD random seed to -42107281 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214007,17 +214011,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 10 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.4 +90: Time: 0.002 0.001 193.1 90: (ns/day) (hour/ns) -90: Performance: 3865.471 0.006 +90: Performance: 4508.174 0.005 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (8 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 90: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214050,7 +214051,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -537133723 +90: Setting the LD random seed to 1030748021 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214068,17 +214069,14 @@ 90: 90: Writing final coordinates. 90: -90: NOTE: 11 % of the run time was spent in pair search, -90: you might want to increase nstlist (this has no effect on accuracy) -90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.8 +90: Time: 0.002 0.001 194.4 90: (ns/day) (hour/ns) -90: Performance: 3855.190 0.006 +90: Performance: 3867.057 0.006 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 90: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214111,7 +214109,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to 1528528695 +90: Setting the LD random seed to -1110460417 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214130,13 +214128,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.002 0.001 193.5 +90: Time: 0.002 0.001 193.4 90: (ns/day) (hour/ns) -90: Performance: 4551.732 0.005 +90: Performance: 4693.442 0.005 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 90: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214169,7 +214167,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -173342725 +90: Setting the LD random seed to -16867698 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214188,13 +214186,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.6 +90: Time: 0.004 0.002 196.2 90: (ns/day) (hour/ns) -90: Performance: 2354.638 0.010 +90: Performance: 2517.255 0.010 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 90: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214227,7 +214225,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -35672065 +90: Setting the LD random seed to -38208237 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214246,13 +214244,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.6 +90: Time: 0.004 0.002 196.4 90: (ns/day) (hour/ns) -90: Performance: 2481.455 0.010 +90: Performance: 2446.024 0.010 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 90: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214285,7 +214283,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -69894409 +90: Setting the LD random seed to -1212743753 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214304,13 +214302,13 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 196.7 +90: Time: 0.003 0.002 196.1 90: (ns/day) (hour/ns) -90: Performance: 2511.551 0.010 +90: Performance: 2540.673 0.009 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms) 90: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 90: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 90: @@ -214343,7 +214341,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 90: 25 steps, 0.1 ps. -90: Setting the LD random seed to -294649893 +90: Setting the LD random seed to 2063466495 90: 90: Generated 1 of the 1 non-bonded parameter combinations 90: @@ -214362,19 +214360,19 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.004 0.002 197.3 +90: Time: 0.003 0.002 196.1 90: (ns/day) (hour/ns) -90: Performance: 2148.463 0.011 +90: Performance: 2560.001 0.009 90: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 90: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) -90: [----------] 12 tests from RotationWorks/RotationTest (111 ms total) +90: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms) +90: [----------] 12 tests from RotationWorks/RotationTest (89 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 12 tests from 1 test suite ran. (124 ms total) +90: [==========] 12 tests from 1 test suite ran. (98 ms total) 90: [ PASSED ] 12 tests. -90/92 Test #90: MdrunRotationTests ........................ Passed 0.15 sec +90/92 Test #90: MdrunRotationTests ........................ Passed 0.11 sec test 91 Start 91: MdrunSimulatorComparison @@ -214436,9 +214434,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.007 0.003 198.0 +91: Time: 0.006 0.003 198.1 91: (ns/day) (hour/ns) -91: Performance: 432.413 0.056 +91: Performance: 477.011 0.050 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214455,15 +214453,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 192.5 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 967.582 0.025 +91: Performance: 1261.641 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 91: 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (19 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -214522,9 +214520,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 196.2 +91: Time: 0.003 0.002 196.5 91: (ns/day) (hour/ns) -91: Performance: 884.253 0.027 +91: Performance: 923.904 0.026 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -214541,14 +214539,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.0 +91: Time: 0.003 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 1167.221 0.021 +91: Performance: 983.649 0.024 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (13 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -214601,9 +214599,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 195.0 +91: Time: 0.004 0.002 196.6 91: (ns/day) (hour/ns) -91: Performance: 1110.817 0.022 +91: Performance: 809.965 0.030 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214621,14 +214619,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.3 +91: Time: 0.002 0.001 188.5 91: (ns/day) (hour/ns) -91: Performance: 1322.300 0.018 +91: Performance: 1399.181 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (12 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -214683,9 +214681,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.002 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 1187.012 0.020 +91: Performance: 1183.591 0.020 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214703,14 +214701,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.3 +91: Time: 0.002 0.001 192.9 91: (ns/day) (hour/ns) -91: Performance: 1030.717 0.023 +91: Performance: 1461.588 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (10 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -214757,9 +214755,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 165.4 +91: Time: 0.002 0.001 195.0 91: (ns/day) (hour/ns) -91: Performance: 889.103 0.027 +91: Performance: 1305.211 0.018 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214777,9 +214775,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.7 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 1478.070 0.016 +91: Performance: 1490.226 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -214843,9 +214841,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.002 0.001 195.2 91: (ns/day) (hour/ns) -91: Performance: 1402.685 0.017 +91: Performance: 1329.146 0.018 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214863,14 +214861,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 194.6 +91: Time: 0.002 0.001 192.6 91: (ns/day) (hour/ns) -91: Performance: 1104.445 0.022 +91: Performance: 1554.136 0.015 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (9 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -214931,9 +214929,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.0 +91: Time: 0.002 0.001 195.5 91: (ns/day) (hour/ns) -91: Performance: 1357.258 0.018 +91: Performance: 1156.485 0.021 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -214951,14 +214949,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.4 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1226.721 0.020 +91: Performance: 1282.922 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -215013,9 +215011,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.7 +91: Time: 0.002 0.001 194.8 91: (ns/day) (hour/ns) -91: Performance: 1420.146 0.017 +91: Performance: 1342.470 0.018 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215033,9 +215031,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.8 +91: Time: 0.002 0.001 192.9 91: (ns/day) (hour/ns) -91: Performance: 1664.575 0.014 +91: Performance: 1622.490 0.015 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -215093,9 +215091,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 196.0 +91: Time: 0.003 0.002 196.3 91: (ns/day) (hour/ns) -91: Performance: 886.672 0.027 +91: Performance: 836.923 0.029 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215113,14 +215111,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.004 0.002 191.3 91: (ns/day) (hour/ns) -91: Performance: 1428.047 0.017 +91: Performance: 689.104 0.035 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -215167,9 +215165,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.002 196.8 +91: Time: 0.005 0.003 196.1 91: (ns/day) (hour/ns) -91: Performance: 892.840 0.027 +91: Performance: 573.238 0.042 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215187,14 +215185,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.4 +91: Time: 0.003 0.002 192.6 91: (ns/day) (hour/ns) -91: Performance: 1619.504 0.015 +91: Performance: 887.182 0.027 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (8 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (17 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -215243,9 +215241,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.2 +91: Time: 0.004 0.002 195.2 91: (ns/day) (hour/ns) -91: Performance: 1317.774 0.018 +91: Performance: 811.138 0.030 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215263,14 +215261,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.6 +91: Time: 0.003 0.002 192.9 91: (ns/day) (hour/ns) -91: Performance: 1598.908 0.015 +91: Performance: 972.469 0.025 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (15 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -215321,9 +215319,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.003 0.001 195.5 +91: Time: 0.005 0.002 195.5 91: (ns/day) (hour/ns) -91: Performance: 987.591 0.024 +91: Performance: 613.238 0.039 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215341,14 +215339,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.9 +91: Time: 0.004 0.002 194.5 91: (ns/day) (hour/ns) -91: Performance: 1484.480 0.016 +91: Performance: 708.603 0.034 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (14 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -215403,9 +215401,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.9 +91: Time: 0.003 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1537.458 0.016 +91: Performance: 1087.675 0.022 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215423,14 +215421,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.002 0.001 192.1 91: (ns/day) (hour/ns) -91: Performance: 1707.009 0.014 +91: Performance: 1235.331 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (13 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -215491,9 +215489,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.003 0.001 194.8 91: (ns/day) (hour/ns) -91: Performance: 1515.148 0.016 +91: Performance: 1056.162 0.023 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215511,14 +215509,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.002 0.001 192.4 91: (ns/day) (hour/ns) -91: Performance: 1715.087 0.014 +91: Performance: 1221.371 0.020 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -215571,9 +215569,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.2 +91: Time: 0.003 0.001 194.8 91: (ns/day) (hour/ns) -91: Performance: 1422.441 0.017 +91: Performance: 1095.411 0.022 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215591,14 +215589,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 192.5 91: (ns/day) (hour/ns) -91: Performance: 1582.886 0.015 +91: Performance: 1273.113 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (12 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -215657,9 +215655,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.2 +91: Time: 0.003 0.001 195.4 91: (ns/day) (hour/ns) -91: Performance: 1449.893 0.017 +91: Performance: 1116.859 0.021 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215677,14 +215675,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.4 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 1475.945 0.016 +91: Performance: 1243.309 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -215747,9 +215745,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.0 +91: Time: 0.003 0.001 195.1 91: (ns/day) (hour/ns) -91: Performance: 1351.007 0.018 +91: Performance: 1091.530 0.022 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215767,14 +215765,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.3 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1415.578 0.017 +91: Performance: 1278.131 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -215831,7 +215829,7 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 195.0 91: (ns/day) (hour/ns) -91: Performance: 1349.232 0.018 +91: Performance: 1213.193 0.020 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -215851,12 +215849,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 194.4 91: (ns/day) (hour/ns) -91: Performance: 1381.299 0.017 +91: Performance: 1183.364 0.020 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -215920,9 +215918,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.9 +91: Time: 0.003 0.002 196.6 91: (ns/day) (hour/ns) -91: Performance: 1213.910 0.020 +91: Performance: 900.014 0.027 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -215938,15 +215936,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 10 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.6 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 1501.485 0.016 +91: Performance: 1266.830 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (249 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (519 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -216013,10 +216014,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 23 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.010 0.005 198.8 +91: Time: 0.020 0.010 199.3 91: (ns/day) (hour/ns) -91: Performance: 298.652 0.080 +91: Performance: 145.369 0.165 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -216033,14 +216037,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 190.0 +91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 1443.776 0.017 +91: Performance: 1442.424 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (237 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (426 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -216102,9 +216106,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 198.3 +91: Time: 0.015 0.008 198.9 91: (ns/day) (hour/ns) -91: Performance: 322.764 0.074 +91: Performance: 194.906 0.123 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216122,14 +216126,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 1419.492 0.017 +91: Performance: 1498.563 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (239 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (511 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -216193,9 +216197,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 198.3 +91: Time: 0.010 0.005 198.3 91: (ns/day) (hour/ns) -91: Performance: 329.832 0.073 +91: Performance: 302.509 0.079 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216213,14 +216217,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.3 +91: Time: 0.002 0.001 193.0 91: (ns/day) (hour/ns) -91: Performance: 1473.121 0.016 +91: Performance: 1471.362 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (244 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (278 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -216276,9 +216280,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.007 0.004 197.9 +91: Time: 0.010 0.005 198.4 91: (ns/day) (hour/ns) -91: Performance: 414.799 0.058 +91: Performance: 279.912 0.086 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216296,14 +216300,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.2 +91: Time: 0.002 0.001 193.1 91: (ns/day) (hour/ns) -91: Performance: 1478.424 0.016 +91: Performance: 1435.701 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (247 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (269 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 @@ -216371,9 +216375,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 198.2 +91: Time: 0.011 0.005 197.9 91: (ns/day) (hour/ns) -91: Performance: 357.530 0.067 +91: Performance: 273.950 0.088 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216393,12 +216397,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 193.4 91: (ns/day) (hour/ns) -91: Performance: 1494.564 0.016 +91: Performance: 1462.282 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (246 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (278 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -216468,9 +216472,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.6 +91: Time: 0.011 0.006 198.4 91: (ns/day) (hour/ns) -91: Performance: 1221.129 0.020 +91: Performance: 262.454 0.091 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216488,14 +216492,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.3 +91: Time: 0.002 0.001 193.2 91: (ns/day) (hour/ns) -91: Performance: 1468.206 0.016 +91: Performance: 1359.354 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (251 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (293 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -216559,9 +216563,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 198.2 +91: Time: 0.010 0.005 198.2 91: (ns/day) (hour/ns) -91: Performance: 348.450 0.069 +91: Performance: 306.360 0.078 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216579,14 +216583,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.5 +91: Time: 0.002 0.001 190.0 91: (ns/day) (hour/ns) -91: Performance: 1415.578 0.017 +91: Performance: 1395.378 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (253 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (276 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -216646,9 +216650,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 198.2 +91: Time: 0.009 0.004 198.1 91: (ns/day) (hour/ns) -91: Performance: 349.299 0.069 +91: Performance: 328.250 0.073 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216666,14 +216670,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.1 +91: Time: 0.002 0.001 193.3 91: (ns/day) (hour/ns) -91: Performance: 1384.403 0.017 +91: Performance: 1388.146 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (256 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (282 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -216731,9 +216735,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 198.2 +91: Time: 0.021 0.010 199.1 91: (ns/day) (hour/ns) -91: Performance: 322.342 0.074 +91: Performance: 141.046 0.170 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216751,14 +216755,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.6 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1347.756 0.018 +91: Performance: 1235.083 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (251 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (290 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 @@ -216823,10 +216827,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 18 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 198.2 +91: Time: 0.032 0.016 199.5 91: (ns/day) (hour/ns) -91: Performance: 359.428 0.067 +91: Performance: 91.856 0.261 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216844,14 +216851,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.1 +91: Time: 0.002 0.001 193.1 91: (ns/day) (hour/ns) -91: Performance: 1338.968 0.018 +91: Performance: 1470.309 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (253 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (296 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -216921,9 +216928,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.004 198.2 +91: Time: 0.009 0.004 198.0 91: (ns/day) (hour/ns) -91: Performance: 329.849 0.073 +91: Performance: 331.786 0.072 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -216941,14 +216948,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 192.9 91: (ns/day) (hour/ns) -91: Performance: 1371.764 0.017 +91: Performance: 1488.785 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (244 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (284 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -217010,9 +217017,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 198.2 +91: Time: 0.002 0.001 194.2 91: (ns/day) (hour/ns) -91: Performance: 353.569 0.068 +91: Performance: 1175.686 0.020 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -217030,14 +217037,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.8 +91: Time: 0.002 0.001 193.3 91: (ns/day) (hour/ns) -91: Performance: 1420.474 0.017 +91: Performance: 1434.364 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (248 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (275 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -217050,7 +217057,7 @@ 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 91: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (3396 ms total) +91: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (4496 ms total) 91: 91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -217102,10 +217109,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 31 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.8 +91: Time: 0.019 0.009 199.2 91: (ns/day) (hour/ns) -91: Performance: 1897.319 0.013 +91: Performance: 157.355 0.153 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217124,12 +217134,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 196.1 91: (ns/day) (hour/ns) -91: Performance: 1541.304 0.016 +91: Performance: 1334.907 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (19 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -217180,9 +217190,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 187.8 +91: Time: 0.001 0.001 191.1 91: (ns/day) (hour/ns) -91: Performance: 1873.090 0.013 +91: Performance: 1980.898 0.012 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217199,14 +217209,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.5 +91: Time: 0.003 0.002 196.8 91: (ns/day) (hour/ns) -91: Performance: 1464.716 0.016 +91: Performance: 828.371 0.029 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -217265,9 +217275,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.5 +91: Time: 0.001 0.001 191.4 91: (ns/day) (hour/ns) -91: Performance: 1899.073 0.013 +91: Performance: 1888.594 0.013 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -217284,14 +217294,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 196.0 +91: Time: 0.002 0.001 195.7 91: (ns/day) (hour/ns) -91: Performance: 1450.917 0.017 +91: Performance: 1398.228 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 @@ -217339,10 +217349,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 40 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.4 +91: Time: 0.014 0.007 198.8 91: (ns/day) (hour/ns) -91: Performance: 2041.960 0.012 +91: Performance: 202.491 0.119 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217360,14 +217373,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.9 +91: Time: 0.011 0.006 198.9 91: (ns/day) (hour/ns) -91: Performance: 1538.994 0.016 +91: Performance: 260.865 0.092 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (21 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -217414,9 +217427,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.3 +91: Time: 0.002 0.001 189.2 91: (ns/day) (hour/ns) -91: Performance: 1959.476 0.012 +91: Performance: 1609.771 0.015 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217434,14 +217447,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.003 0.001 195.3 91: (ns/day) (hour/ns) -91: Performance: 1543.235 0.016 +91: Performance: 1062.354 0.023 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -217496,9 +217509,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.6 +91: Time: 0.002 0.001 191.6 91: (ns/day) (hour/ns) -91: Performance: 1910.854 0.013 +91: Performance: 1609.771 0.015 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217516,14 +217529,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.7 +91: Time: 0.002 0.001 195.1 91: (ns/day) (hour/ns) -91: Performance: 1523.391 0.016 +91: Performance: 1278.131 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -217570,9 +217583,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.3 +91: Time: 0.002 0.001 192.1 91: (ns/day) (hour/ns) -91: Performance: 1987.930 0.012 +91: Performance: 1221.855 0.020 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217590,14 +217603,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.002 0.001 195.0 91: (ns/day) (hour/ns) -91: Performance: 1511.061 0.016 +91: Performance: 1298.060 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -217652,9 +217665,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.0 +91: Time: 0.002 0.001 191.9 91: (ns/day) (hour/ns) -91: Performance: 2063.850 0.012 +91: Performance: 1781.548 0.013 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217672,14 +217685,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.9 +91: Time: 0.002 0.001 195.4 91: (ns/day) (hour/ns) -91: Performance: 1517.761 0.016 +91: Performance: 1288.019 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -217734,9 +217747,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.1 +91: Time: 0.002 0.001 190.3 91: (ns/day) (hour/ns) -91: Performance: 2027.178 0.012 +91: Performance: 1817.284 0.013 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217754,14 +217767,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.7 +91: Time: 0.003 0.002 177.5 91: (ns/day) (hour/ns) -91: Performance: 1535.542 0.016 +91: Performance: 863.433 0.028 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (11 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -217822,9 +217835,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.9 +91: Time: 0.002 0.001 191.5 91: (ns/day) (hour/ns) -91: Performance: 1507.732 0.016 +91: Performance: 1605.576 0.015 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217842,14 +217855,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.7 +91: Time: 0.002 0.001 194.8 91: (ns/day) (hour/ns) -91: Performance: 1521.510 0.016 +91: Performance: 1238.310 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -217904,9 +217917,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.2 +91: Time: 0.002 0.001 191.4 91: (ns/day) (hour/ns) -91: Performance: 1997.598 0.012 +91: Performance: 1762.688 0.014 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -217924,14 +217937,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.003 0.001 195.9 91: (ns/day) (hour/ns) -91: Performance: 1505.154 0.016 +91: Performance: 1024.546 0.023 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (10 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -217983,9 +217996,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.1 +91: Time: 0.002 0.001 191.5 91: (ns/day) (hour/ns) -91: Performance: 2046.709 0.012 +91: Performance: 1846.147 0.013 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218003,14 +218016,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.0 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1546.722 0.016 +91: Performance: 1481.624 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -218062,9 +218075,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.2 +91: Time: 0.003 0.001 195.0 91: (ns/day) (hour/ns) -91: Performance: 2013.266 0.012 +91: Performance: 1063.271 0.023 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218084,12 +218097,12 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1493.839 0.016 +91: Performance: 1411.362 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (9 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -218149,9 +218162,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 191.9 +91: Time: 0.002 0.001 193.0 91: (ns/day) (hour/ns) -91: Performance: 1901.418 0.013 +91: Performance: 1696.666 0.014 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218169,14 +218182,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.2 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1529.442 0.016 +91: Performance: 1506.995 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (6 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -218228,9 +218241,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.001 0.001 192.2 +91: Time: 0.001 0.001 191.9 91: (ns/day) (hour/ns) -91: Performance: 1931.826 0.012 +91: Performance: 1984.727 0.012 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 91: @@ -218248,14 +218261,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.6 +91: Time: 0.002 0.001 193.9 91: (ns/day) (hour/ns) -91: Performance: 1507.363 0.016 +91: Performance: 1559.644 0.015 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (7 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (8 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -218315,9 +218328,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 197.9 +91: Time: 0.007 0.004 197.4 91: (ns/day) (hour/ns) -91: Performance: 357.032 0.067 +91: Performance: 387.459 0.062 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218334,14 +218347,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 196.0 +91: Time: 0.002 0.001 195.5 91: (ns/day) (hour/ns) -91: Performance: 1267.873 0.019 +91: Performance: 1304.381 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (246 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (301 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -218401,9 +218414,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 197.9 +91: Time: 0.011 0.006 198.2 91: (ns/day) (hour/ns) -91: Performance: 354.261 0.068 +91: Performance: 261.474 0.092 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218420,14 +218433,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.7 +91: Time: 0.002 0.001 195.6 91: (ns/day) (hour/ns) -91: Performance: 1217.990 0.020 +91: Performance: 1248.094 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (247 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (392 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -218494,13 +218507,10 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 10 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.3 +91: Time: 0.007 0.004 197.6 91: (ns/day) (hour/ns) -91: Performance: 1588.191 0.015 +91: Performance: 392.345 0.061 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -218517,14 +218527,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.7 +91: Time: 0.002 0.001 195.8 91: (ns/day) (hour/ns) -91: Performance: 1293.156 0.019 +91: Performance: 1391.281 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (243 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (388 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 @@ -218582,9 +218592,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.006 0.003 197.6 +91: Time: 0.007 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 461.710 0.052 +91: Performance: 411.337 0.058 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218602,14 +218612,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 1326.856 0.018 +91: Performance: 1466.808 0.016 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (238 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (318 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -218665,9 +218675,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.1 +91: Time: 0.006 0.003 197.5 91: (ns/day) (hour/ns) -91: Performance: 1599.323 0.015 +91: Performance: 449.777 0.053 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218685,14 +218695,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.5 +91: Time: 0.002 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 1276.807 0.019 +91: Performance: 1299.703 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (247 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (395 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -218756,9 +218766,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.8 +91: Time: 0.008 0.004 197.3 91: (ns/day) (hour/ns) -91: Performance: 1684.603 0.014 +91: Performance: 376.403 0.064 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218775,15 +218785,18 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 16 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.7 +91: Time: 0.037 0.018 199.6 91: (ns/day) (hour/ns) -91: Performance: 1330.294 0.018 +91: Performance: 79.810 0.301 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (248 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (353 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -218839,9 +218852,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 197.9 +91: Time: 0.009 0.005 198.0 91: (ns/day) (hour/ns) -91: Performance: 360.817 0.067 +91: Performance: 307.753 0.078 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218859,14 +218872,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.6 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 1306.318 0.018 +91: Performance: 1332.597 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (244 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (298 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -218930,9 +218943,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 189.5 +91: Time: 0.013 0.006 198.5 91: (ns/day) (hour/ns) -91: Performance: 1586.147 0.015 +91: Performance: 230.656 0.104 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -218950,14 +218963,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.2 +91: Time: 0.002 0.001 194.0 91: (ns/day) (hour/ns) -91: Performance: 1373.293 0.017 +91: Performance: 1358.755 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (244 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (301 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -219021,9 +219034,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.007 0.004 197.6 +91: Time: 0.008 0.004 197.7 91: (ns/day) (hour/ns) -91: Performance: 401.054 0.060 +91: Performance: 352.497 0.068 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219041,14 +219054,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 193.4 +91: Time: 0.002 0.001 193.7 91: (ns/day) (hour/ns) -91: Performance: 1293.699 0.019 +91: Performance: 1317.211 0.018 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (246 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (299 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -219118,9 +219131,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.0 +91: Time: 0.002 0.001 191.9 91: (ns/day) (hour/ns) -91: Performance: 1705.591 0.014 +91: Performance: 1596.009 0.015 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219138,14 +219151,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.8 +91: Time: 0.003 0.001 195.5 91: (ns/day) (hour/ns) -91: Performance: 1281.055 0.019 +91: Performance: 1011.924 0.024 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (254 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (290 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -219209,9 +219222,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.008 0.004 197.7 +91: Time: 0.014 0.007 198.4 91: (ns/day) (hour/ns) -91: Performance: 379.768 0.063 +91: Performance: 214.535 0.112 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219229,14 +219242,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.7 +91: Time: 0.127 0.064 199.9 91: (ns/day) (hour/ns) -91: Performance: 1266.309 0.019 +91: Performance: 23.050 1.041 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (249 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (352 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -219297,9 +219310,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.007 0.003 197.8 +91: Time: 0.017 0.009 198.9 91: (ns/day) (hour/ns) -91: Performance: 422.421 0.057 +91: Performance: 172.084 0.139 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219317,14 +219330,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.9 +91: Time: 0.002 0.001 194.5 91: (ns/day) (hour/ns) -91: Performance: 1343.348 0.018 +91: Performance: 1294.242 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (244 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (291 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -219384,10 +219397,13 @@ 91: 91: Writing final coordinates. 91: +91: NOTE: 15 % of the run time was spent in pair search, +91: you might want to increase nstlist (this has no effect on accuracy) +91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.134 0.067 199.8 +91: Time: 0.039 0.019 199.5 91: (ns/day) (hour/ns) -91: Performance: 21.868 1.098 +91: Performance: 75.364 0.318 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219404,18 +219420,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 13 % of the run time was spent in pair search, -91: you might want to increase nstlist (this has no effect on accuracy) -91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.009 0.005 198.4 +91: Time: 0.003 0.001 194.7 91: (ns/day) (hour/ns) -91: Performance: 308.848 0.078 +91: Performance: 1133.712 0.021 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (322 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (303 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -219484,9 +219497,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.007 0.004 197.5 +91: Time: 0.002 0.001 191.7 91: (ns/day) (hour/ns) -91: Performance: 394.530 0.061 +91: Performance: 1638.020 0.015 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219504,14 +219517,14 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.8 +91: Time: 0.002 0.001 194.6 91: (ns/day) (hour/ns) -91: Performance: 1249.107 0.019 +91: Performance: 1180.417 0.020 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (253 ms) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (293 ms) 91: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 91: 91: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -219572,9 +219585,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.006 0.003 197.4 +91: Time: 0.008 0.004 197.6 91: (ns/day) (hour/ns) -91: Performance: 469.414 0.051 +91: Performance: 368.920 0.065 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 91: @@ -219592,15 +219605,15 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 194.5 +91: Time: 0.002 0.001 193.8 91: (ns/day) (hour/ns) -91: Performance: 1272.324 0.019 +91: Performance: 1203.711 0.020 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 91: -91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (244 ms) -91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (3882 ms total) +91: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (283 ms) +91: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (5031 ms total) 91: 91: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 91: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -219664,7 +219677,7 @@ 91: Core t (s) Wall t (s) (%) 91: Time: 0.002 0.001 194.9 91: (ns/day) (hour/ns) -91: Performance: 1277.601 0.019 +91: Performance: 1226.477 0.020 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -219681,9 +219694,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 192.6 +91: Time: 0.002 0.001 192.0 91: (ns/day) (hour/ns) -91: Performance: 1493.477 0.016 +91: Performance: 1437.041 0.017 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219751,9 +219764,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 191.4 +91: Time: 0.002 0.001 191.3 91: (ns/day) (hour/ns) -91: Performance: 1662.778 0.014 +91: Performance: 1648.981 0.015 91: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 91: Can not increase nstlist because an NVE ensemble is used 91: Using 1 MPI thread @@ -219770,9 +219783,9 @@ 91: Writing final coordinates. 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.002 0.001 195.2 +91: Time: 0.002 0.001 191.4 91: (ns/day) (hour/ns) -91: Performance: 1356.063 0.018 +91: Performance: 1268.656 0.019 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 91: Opened /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 91: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -219781,9 +219794,9 @@ 91: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (8 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 94 tests from 4 test suites ran. (7328 ms total) +91: [==========] 94 tests from 4 test suites ran. (9577 ms total) 91: [ PASSED ] 94 tests. -91/92 Test #91: MdrunSimulatorComparison .................. Passed 7.35 sec +91/92 Test #91: MdrunSimulatorComparison .................. Passed 9.60 sec test 92 Start 92: MdrunVirtualSiteTests @@ -219853,24 +219866,24 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 10.9%. -92: The balanceable part of the MD step is 39%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 4.3%. +92: Average load imbalance: 1.4%. +92: The balanceable part of the MD step is 42%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.6%. 92: 92: -92: NOTE: 33 % of the run time was spent communicating energies, +92: NOTE: 37 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.004 0.002 195.3 +92: Time: 0.003 0.002 194.8 92: (ns/day) (hour/ns) -92: Performance: 428.495 0.056 +92: Performance: 468.908 0.051 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: trr version: GMX_trn_file (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (9 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (8 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -219925,7 +219938,7 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 14.5%. +92: Average load imbalance: 14.7%. 92: The balanceable part of the MD step is 39%, load imbalance is computed from this. 92: Part of the total run time spent waiting due to load imbalance: 5.7%. 92: @@ -219940,9 +219953,9 @@ 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.001 193.1 +92: Time: 0.003 0.001 193.2 92: (ns/day) (hour/ns) -92: Performance: 589.036 0.041 +92: Performance: 566.772 0.042 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: @@ -220003,23 +220016,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 1.4%. +92: Average load imbalance: 6.9%. 92: The balanceable part of the MD step is 38%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 0.5%. +92: Part of the total run time spent waiting due to load imbalance: 2.6%. 92: 92: 92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 189.5 +92: Time: 0.002 0.001 189.3 92: (ns/day) (hour/ns) -92: Performance: 946.182 0.025 +92: Performance: 757.693 0.032 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (5 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (6 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -220081,18 +220094,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 24 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.2 +92: Time: 0.002 0.001 188.7 92: (ns/day) (hour/ns) -92: Performance: 791.720 0.030 +92: Performance: 837.783 0.029 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (13 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -220154,13 +220167,13 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 28 % of the run time was spent communicating energies, +92: NOTE: 31 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 188.9 +92: Time: 0.002 0.001 188.8 92: (ns/day) (hour/ns) -92: Performance: 934.391 0.026 +92: Performance: 871.008 0.028 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: @@ -220227,18 +220240,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 24 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.5 +92: Time: 0.002 0.001 188.2 92: (ns/day) (hour/ns) -92: Performance: 815.883 0.029 +92: Performance: 924.590 0.026 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (16 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -220305,18 +220318,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 27 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.9 +92: Time: 0.001 0.001 189.8 92: (ns/day) (hour/ns) -92: Performance: 827.790 0.029 +92: Performance: 1022.091 0.023 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (14 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -220383,18 +220396,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 22 % of the run time was spent communicating energies, +92: NOTE: 30 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 190.5 +92: Time: 0.002 0.001 188.7 92: (ns/day) (hour/ns) -92: Performance: 801.743 0.030 +92: Performance: 953.374 0.025 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (9 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -220461,18 +220474,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 24 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.5 +92: Time: 0.001 0.001 189.1 92: (ns/day) (hour/ns) -92: Performance: 772.408 0.031 +92: Performance: 993.146 0.024 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -220528,27 +220541,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 11.8%. -92: The balanceable part of the MD step is 42%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 5.0%. +92: Average load imbalance: 9.7%. +92: The balanceable part of the MD step is 47%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 4.6%. 92: 92: -92: NOTE: 11 % of the run time was spent in domain decomposition, -92: 4 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: -92: NOTE: 22 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.2 +92: Time: 0.002 0.001 191.9 92: (ns/day) (hour/ns) -92: Performance: 707.405 0.034 +92: Performance: 812.428 0.030 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (6 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (5 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -220603,27 +220612,23 @@ 92: 92: Dynamic load balancing report: 92: DLB was off during the run due to low measured imbalance. -92: Average load imbalance: 8.8%. -92: The balanceable part of the MD step is 43%, load imbalance is computed from this. -92: Part of the total run time spent waiting due to load imbalance: 3.8%. -92: +92: Average load imbalance: 0.5%. +92: The balanceable part of the MD step is 45%, load imbalance is computed from this. +92: Part of the total run time spent waiting due to load imbalance: 0.2%. 92: -92: NOTE: 10 % of the run time was spent in domain decomposition, -92: 6 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.9 +92: Time: 0.002 0.001 190.3 92: (ns/day) (hour/ns) -92: Performance: 724.615 0.033 +92: Performance: 913.199 0.026 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (6 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (5 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -220687,18 +220692,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.2 +92: Time: 0.002 0.001 190.5 92: (ns/day) (hour/ns) -92: Performance: 774.701 0.031 +92: Performance: 931.721 0.026 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -220760,18 +220765,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 25 % of the run time was spent communicating energies, +92: NOTE: 28 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.4 +92: Time: 0.002 0.001 189.4 92: (ns/day) (hour/ns) -92: Performance: 733.331 0.033 +92: Performance: 940.860 0.026 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -220835,22 +220840,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 16 % of the run time was spent in domain decomposition, -92: 2 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: -92: NOTE: 20 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.001 193.4 +92: Time: 0.002 0.001 190.6 92: (ns/day) (hour/ns) -92: Performance: 591.493 0.041 +92: Performance: 906.347 0.026 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (10 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -220912,18 +220913,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.9 +92: Time: 0.002 0.001 190.2 92: (ns/day) (hour/ns) -92: Performance: 690.482 0.035 +92: Performance: 848.463 0.028 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -220987,18 +220988,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.2 +92: Time: 0.002 0.001 190.8 92: (ns/day) (hour/ns) -92: Performance: 809.002 0.030 +92: Performance: 977.372 0.025 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (12 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -221060,18 +221061,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 21 % of the run time was spent communicating energies, +92: NOTE: 27 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 192.6 +92: Time: 0.002 0.001 190.3 92: (ns/day) (hour/ns) -92: Performance: 709.174 0.034 +92: Performance: 964.082 0.025 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (11 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -221133,18 +221134,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.8 +92: Time: 0.002 0.001 152.5 92: (ns/day) (hour/ns) -92: Performance: 805.903 0.030 +92: Performance: 616.830 0.039 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (17 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -221216,18 +221217,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 26 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.9 +92: Time: 0.002 0.001 191.7 92: (ns/day) (hour/ns) -92: Performance: 798.407 0.030 +92: Performance: 886.395 0.027 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (16 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -221287,18 +221288,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 29 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.6 +92: Time: 0.002 0.001 190.5 92: (ns/day) (hour/ns) -92: Performance: 801.842 0.030 +92: Performance: 946.869 0.025 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (14 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 92: 92: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -221358,18 +221359,18 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 23 % of the run time was spent communicating energies, +92: NOTE: 25 % of the run time was spent communicating energies, 92: you might want to increase some nst* mdp options 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 191.7 +92: Time: 0.002 0.001 191.2 92: (ns/day) (hour/ns) -92: Performance: 804.710 0.030 +92: Performance: 892.459 0.027 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: Reading file /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (double precision) 92: 92: Reading virtual site types... -92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (27 ms) +92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (17 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -221382,25 +221383,25 @@ 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 92: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 92: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (336 ms total) +92: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (236 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 37 tests from 2 test suites ran. (343 ms total) +92: [==========] 37 tests from 2 test suites ran. (242 ms total) 92: [ PASSED ] 37 tests. -92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.36 sec +92/92 Test #92: MdrunVirtualSiteTests ..................... Passed 0.26 sec 100% tests passed, 0 tests failed out of 92 Label Time Summary: -GTest = 127.73 sec*proc (90 tests) -IntegrationTest = 56.69 sec*proc (29 tests) -MpiTest = 75.56 sec*proc (21 tests) -QuickGpuTest = 16.02 sec*proc (23 tests) -SlowGpuTest = 96.22 sec*proc (14 tests) -SlowTest = 67.49 sec*proc (14 tests) -UnitTest = 3.56 sec*proc (47 tests) +GTest = 151.76 sec*proc (90 tests) +IntegrationTest = 64.58 sec*proc (29 tests) +MpiTest = 91.09 sec*proc (21 tests) +QuickGpuTest = 17.41 sec*proc (23 tests) +SlowGpuTest = 117.09 sec*proc (14 tests) +SlowTest = 83.34 sec*proc (14 tests) +UnitTest = 3.84 sec*proc (47 tests) -Total Test time (real) = 77.40 sec +Total Test time (real) = 90.83 sec touch build-basic dh_testdir LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2025.2/build/mpi/lib /usr/bin/make -j12 -C build/mpi @@ -221414,251 +221415,251 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwlzh.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 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CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp -[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include 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CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp [ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c +[ 4%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target lmfit_objlib +[ 4%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c -[ 2%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/widemuldiv.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 4%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx 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CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling 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src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 4%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 4%] Built target scanner cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 6%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 6%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_apath.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/simulatoralgorithm.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 13%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.cpp @@ -222496,41 +222497,41 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS 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-fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 97%] Built target gmx cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/molecules.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particlesequencer.cpp @@ -222553,22 +222554,23 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_context.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/sessionresources.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_resources.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_resources.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../../lib/libgmxapi_extension_resources.a CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_resources.a @@ -222577,16 +222579,13 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pycontext.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast 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-Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pycontext.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -P CMakeFiles/gmxapi_extension_ensemblepotential.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_ensemblepotential.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp /usr/bin/ar qc ../../../../lib/libgmxapi_extension_ensemblepotential.a CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o /usr/bin/ranlib ../../../../lib/libgmxapi_extension_ensemblepotential.a make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -222598,6 +222597,8 @@ /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp/nullpotential.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pysystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pysystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/wrapped_exceptions_0_3_1.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/wrapped_exceptions_0_3_1.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_bindings.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/mpi_bindings.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/pycontext_create.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/pycontext_create.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /usr/include/python3.13 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/mpi_gromacs_support.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi/src/cpp/mpi_gromacs_support.cpp @@ -222630,19 +222631,19 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/methane-water-integration.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/argon-forces-integration.dir/link.d "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2025.2/build/mpi/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -222665,207 +222666,192 @@ /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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CMakeFiles/internal_rpc_xdr.dir/xdr_float.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_float.cpp -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/errhandler.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/lmfit/lmmin.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/tmpi_malloc.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_array.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_array.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target internal_rpc_xdr cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target internal_rpc_xdr +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c [ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/sparsematrix.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target gmx_objlib +[ 0%] Built target energyanalysis +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/merge_sort.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target energyanalysis -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/abstractsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/rle.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/tng_compress.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/vals16.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/vals16.c +[ 0%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc3.c -[ 0%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/basicoptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/lib/md5.c -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-stringop-truncation -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF 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/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target scanner -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && 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-std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_alchlambda.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_angles.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_angles.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_neuralnetwork.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target pulling -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target options +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_protein.cpp -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_torchann.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_torchann.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarvalue.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/nr_jacobi.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 0%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/decidesimulationworkload.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/findallgputasks.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/expandedensembleelement.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/mttk.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/nosehooverchains.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 4%] Built target colvars_objlib -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 4%] Built target taskassignment +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/nosehooverchains.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pullelement.cpp.o -MF CMakeFiles/modularsimulator.dir/pullelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/pullelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/pullelement.cpp @@ -223666,13 +223667,13 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/handlerestart.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/handlerestart.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/printtime.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/threadaffinity.cpp /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/printtime.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/threadaffinity.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -MF CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o.d -o CMakeFiles/libgromacs.dir/mdtypes/state_propagator_data_gpu_impl.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/state_propagator_data_gpu_impl.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/utility/baseversion-gen.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -MF CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o.d -o CMakeFiles/libgromacs.dir/fileio/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/checkpoint.cpp @@ -223752,44 +223753,44 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/resourceassignment.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/exceptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/gmxapi.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 95%] Built target gmx +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/gmxcalculatorcpu.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/interactions.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmx.dir/link.d CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 95%] Built target gmx +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include 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api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/nbnxmsetuphelpers.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/topology.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/virials.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/conversions.cpp @@ -223844,133 +223845,133 @@ /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs 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/build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs 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'/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 0%] Built target release-version-info make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -[ 0%] Built target scanner -[ 0%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target release-version-info [ 0%] Built target internal_rpc_xdr -[ 0%] Built target linearalgebra -[ 1%] Built target thread_mpi +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target scanner +[ 1%] Built target gmx_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 1%] Built target energyanalysis +[ 2%] Built target thread_mpi +[ 2%] Built target mdrun_objlib +[ 2%] Built target lmfit_objlib +[ 4%] Built target options +[ 4%] Built target linearalgebra +[ 5%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 2%] Built target gmx_objlib -[ 4%] Built target options -[ 4%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -[ 5%] Built target tng_io_obj +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest-all.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 5%] Built target energyanalysis make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 5%] Built target pulling +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -[ 8%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224006,28 +224007,37 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmx -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 60%] Built target gmxapi +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +[ 60%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.top -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 60%] Built target gmxapi -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2025.2/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.top +[ 60%] Built target gmxapi_extension_resources +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" [ 61%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend @@ -224036,9 +224046,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build @@ -224050,12 +224060,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 61%] Built target gmxapi_extension_resources -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -[ 61%] Built target argon-forces-integration +[ 61%] Built target gmxapi_extension_ensemblepotential [ 61%] Built target methane-water-integration +[ 61%] Built target argon-forces-integration Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 9.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -224072,7 +224079,7 @@ There were 2 NOTEs -Setting the LD random seed to -403472724 +Setting the LD random seed to -562147459 Generated 3 of the 3 non-bonded parameter combinations @@ -224094,13 +224101,7 @@ This run will generate roughly 0 Mb of data make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 61%] Built target gmxapi_extension_spc2_water_box -[ 61%] Built target gmxapi_extension_ensemblepotential cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -224113,13 +224114,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/src/gtest_main.cc +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/src/gmock-all.cc cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,--dependency-file=CMakeFiles/gtest_main.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so @@ -224133,10 +224134,10 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/tests/test_histogram.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 @@ -224196,92 +224197,91 @@ /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calc_verletbuf.cpp +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/awh_setup.cpp -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvars.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem 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-MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests/plumedOptions.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DCOLVARS_MPI -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/calcvir.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-mpi-test.dir/link.d 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constr.cpp.o -MF CMakeFiles/mdlib-test.dir/constr.cpp.o.d -o CMakeFiles/mdlib-test.dir/constr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constr.cpp [ 64%] Built target testutils-mpi-test /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224305,17 +224305,15 @@ /usr/bin/make -f src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build.make src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/nnpot/tests/CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -MF CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o.d -o CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpot.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/nnpot/tests/nnpotoptions.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/simulatorcomparison.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o @@ -224325,12 +224323,14 @@ /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make 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"CMakeFiles/plumed_applied_forces-test.dir/plumedOptions.cpp.o" "CMakeFiles/plumed_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/plumed_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -MF CMakeFiles/testutils-test.dir/refdata_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/refdata_tests.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/tests/refdata_tests.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/plumed_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -224341,15 +224341,12 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 64%] Built target nonbonded-fep-test @@ -224358,52 +224355,59 @@ cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/terminationhelper.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/constrtestdata.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/applied_forces-test.dir/link.d "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 64%] Built target applied_forces-test -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/trajectorycomparison.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasstate.cpp.o -MF CMakeFiles/awh-test.dir/biasstate.cpp.o.d -o CMakeFiles/awh-test.dir/biasstate.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/biasstate.cpp +cd 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CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/density_fitting_applied_forces-test.dir/link.d "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" 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"CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 [ 65%] Built target density_fitting_applied_forces-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/depend +[ 65%] Built target qmmm_applied_forces-test /usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-gpu-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/nnpot/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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-DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernel_test.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 65%] Built target nbnxm-gpu-test +[ 65%] Built target nnpot_applied_forces-test /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" @@ -224411,9 +224415,7 @@ /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests/hashedmap.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nnpot_applied_forces-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/colvars_applied_forces-test.dir/link.d "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 66%] Built target colvars_applied_forces-test @@ -224421,23 +224423,48 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/qmmm_applied_forces-test.dir/link.d "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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"CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 66%] Built target testutils-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energyoutput.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o 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-DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -MF CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o.d -o CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/listed_forces/tests/position_restraints.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -MF CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o.d -o CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/freeenergyparameters.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-gpu-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-gpu-test.dir/link.d "CMakeFiles/nbnxm-gpu-test.dir/pairlist.cpp.o" "CMakeFiles/nbnxm-gpu-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-gpu-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 68%] Built target nbnxm-gpu-test /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmebsplinetest.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nnpot_applied_forces-test.dir/link.d "CMakeFiles/nnpot_applied_forces-test.dir/nnpot.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotoptions.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpottopologypreprocessor.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/nnpotforceprovider.cpp.o" "CMakeFiles/nnpot_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/nnpot_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 66%] Built target nnpot_applied_forces-test +[ 68%] Built target onlinehelp-test-shared /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" @@ -224445,23 +224472,21 @@ /usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/fft/tests/CMakeFiles/fft-test.dir/fft.cpp.o -MF CMakeFiles/fft-test.dir/fft.cpp.o.d -o CMakeFiles/fft-test.dir/fft.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fft/tests/fft.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/testutils-test.dir/link.d "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/naming.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/energydrifttracker.cpp -[ 66%] Built target testutils-test +[ 68%] Built target domdec-mpi-test /usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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--verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/domdec-test.dir/link.d "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" "CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o" "CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 68%] Built target mdrun_test_infrastructure +[ 68%] Built target domdec-test /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" @@ -224469,69 +224494,86 @@ /usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include 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-Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/langevintestdata.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gpu_utils/tests/device_stream_manager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/hardwaretopology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/listed_forces-test.dir/link.d "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 68%] Built target onlinehelp-test-shared +[ 69%] Built target listed_forces-test /usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -MF CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmegathertest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 68%] Built target domdec-test +[ 70%] Built target fft-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests 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src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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"CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 72%] Built target nbnxm-test +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/hardware/tests/mockhardwaretopology.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/complex.cpp.o -MF CMakeFiles/math-test.dir/complex.cpp.o.d -o CMakeFiles/math-test.dir/complex.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/complex.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/updategroups.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/awh-test.dir/link.d "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 69%] Built target fft-test +[ 72%] Built target awh-test /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" @@ -224539,28 +224581,16 @@ /usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdlib-test.dir/link.d "CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o" "CMakeFiles/mdlib-test.dir/calcvir.cpp.o" "CMakeFiles/mdlib-test.dir/constr.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o" "CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o" "CMakeFiles/mdlib-test.dir/ebin.cpp.o" "CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o" "CMakeFiles/mdlib-test.dir/energyoutput.cpp.o" "CMakeFiles/mdlib-test.dir/expanded.cpp.o" "CMakeFiles/mdlib-test.dir/freeenergyparameters.cpp.o" "CMakeFiles/mdlib-test.dir/langevin.cpp.o" "CMakeFiles/mdlib-test.dir/langevintestdata.cpp.o" 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../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 70%] Built target listed_forces-test +[ 73%] Built target mdlib-test /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" @@ -224579,41 +224634,37 @@ /usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdspan/tests/layouts.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nbnxm-test.dir/link.d "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/simd_energy_accumulator.cpp.o" "CMakeFiles/nbnxm-test.dir/testsystem.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/hardware-test.dir/link.d "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 72%] Built target nbnxm-test +[ 74%] Built target hardware-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 74%] Built target onlinehelp-test /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/gammadistribution.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/defaultinitializationallocator.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/restraintpotential-test.dir/link.d "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdspan-test.dir/link.d "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target restraintpotential-test +[ 74%] Built target mdspan-test /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/tables/tests/splinetable.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/ewald/tests/pmesplinespreadtest.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/onlinehelp-test.dir/link.d "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/functions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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"CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target onlinehelp-test +[ 74%] Built target ewald-test /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +[ 74%] Built target restraintpotential-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/message_string_collector.cpp.o -MF CMakeFiles/utility-test.dir/message_string_collector.cpp.o.d -o CMakeFiles/utility-test.dir/message_string_collector.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/message_string_collector.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/tests/mshift.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script 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-isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/utility/tests/path.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/timing-test.dir/link.d "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target gpu_utils-test +[ 74%] Built target timing-test /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" @@ -224683,19 +224728,37 @@ /usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF 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../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 74%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pbcutil-test.dir/link.d "CMakeFiles/pbcutil-test.dir/com.cpp.o" 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pull-test.dir/link.d "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a /usr/lib/aarch64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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pull-test /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" @@ -224738,12 +224811,9 @@ /usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/compat/tests/mp11.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/table-test.dir/link.d "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 73%] Built target table-test +[ 77%] Built target random-test /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdtypes-test.dir/link.d "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 74%] Built target pull-test +[ 78%] Built target mdtypes-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" 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'/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/topology/tests/index.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/math/tests/gausstransform.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/utility-test.dir/link.d "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" 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"CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 74%] Built target ewald-test +[ 80%] Built target utility-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/random/tests/uniformintdistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd.cpp.o -MF CMakeFiles/simd-test.dir/simd.cpp.o.d -o CMakeFiles/simd-test.dir/simd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/compat-test.dir/link.d "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 74%] Built target compat-test +[ 80%] Built target compat-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -224797,21 +224868,12 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp -cd 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-isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem 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/usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/scalar_math.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/pdb2gmx1-test.dir/link.d "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 76%] Built target gmxana-test +[ 81%] Built target pdb2gmx1-test /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2025.2/build/mpi 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/autocorr.cpp.o -MF CMakeFiles/correlations-test.dir/autocorr.cpp.o.d -o CMakeFiles/correlations-test.dir/autocorr.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/autocorr.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/editconf.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/random-test.dir/link.d "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 77%] Built target random-test +[ 81%] Built target topology-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend +cd 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src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/mock_datamodule.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxana-test.dir/link.d "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 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CMakeFiles/correlations-test.dir/correlationdataset.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/correlationfunctions/tests/correlationdataset.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target pdb2gmx3-test +[ 81%] Built target pdb2gmx2-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat 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'/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd4_floatingpoint.cpp +[ 81%] Built target pdb2gmx3-test /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/depend +/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test-with-leaks.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/simd/tests/simd_floatingpoint_util.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/topology-test.dir/link.d "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target topology-test -/usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/checkpoint.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/correlations-test.dir/link.d "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/energyanalysis-test.dir/link.d "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 78%] Built target correlations-test +[ 81%] Built target energyanalysis-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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/usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 81%] Built target tool-test +[ 84%] Built target tool-test-with-leaks /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" +cd 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src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcserializer.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 81%] Built target mdrun-modules-test +[ 84%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -225066,31 +225064,19 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include 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-MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/coordinateio/tests/setstarttime.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-output-test.dir/link.d "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 81%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/interactiveMD.cpp +[ 84%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -225098,51 +225084,56 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 84%] Built target coordinateio-test +[ 84%] Built target mdrun-output-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/orires.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcserializer.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-modules-test.dir/link.d "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 84%] Built target minimize-test +[ 84%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymap.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override 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-I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -Wno-cast-function-type-strict -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/timecontrol.cpp.o -MF CMakeFiles/fileio-test.dir/timecontrol.cpp.o.d -o CMakeFiles/fileio-test.dir/timecontrol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/timecontrol.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 85%] Built target mdrun-tpi-test +[ 84%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.d "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" +[ 85%] Built target mdrun-single-rank-algorithms-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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"CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 85%] Built target simd-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make 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'/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/constantacceleration.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 86%] Built target math-test +[ 86%] Built target mdrun-non-integrator-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests 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src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-test.dir/link.d "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 86%] Built target mdrun-multisim-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/coordinateio-test.dir/link.d "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 88%] Built target mdrun-multisim-test +[ 88%] Built target coordinateio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -225234,13 +225238,11 @@ /usr/bin/make -f 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 88%] Built target mdrun-io-test +[ 88%] Built target mdrun-multisim-replex-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" @@ -225248,22 +225250,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/expandedensemble.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-test.dir/link.d "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxpreprocess-test.dir/link.d "CMakeFiles/gmxpreprocess-test.dir/convparm.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 88%] Built target mdrun-mpi-test +[ 89%] Built target gmxpreprocess-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-io-test.dir/link.d "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 88%] Built target mdrun-multisim-replex-test +[ 89%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" @@ -225271,26 +225276,25 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-non-integrator-test.dir/link.d "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/fileio-test.dir/link.d "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/matio.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 89%] Built target mdrun-non-integrator-test +[ 89%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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'/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 90%] Built target selection-test +[ 90%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -225298,22 +225302,24 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/virtualsites.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-mpi-pme-test.dir/link.d "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.d "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 92%] Built target mdrun-mpi-pme-test +[ 90%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build +[ 90%] Built target mdrun-coordination-constraints-test make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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/usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 92%] Built target mdrun-multisim-replex-equivalence-test +[ 90%] Built target mdrun-test /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" @@ -225334,9 +225339,7 @@ /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-test.dir/link.d "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 92%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/DependInfo.cmake "--color=" @@ -225345,16 +225348,18 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow/tests/workflow.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/restraint.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o 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-Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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target mdrun-coordination-coupling-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" @@ -225362,59 +225367,60 @@ /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-coupling-test.dir/link.d "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-basic-test.dir/link.d "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -[ 93%] Built target mdrun-coordination-coupling-test +[ 92%] Built target mdrun-coordination-basic-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make 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-I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include 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'/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include 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/build/reproducible-path/gromacs-2025.2/api/nblib/tests/box.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +[ 92%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-test.dir/link.d "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target workflow-details-test +[ 93%] Built target workflow-details-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests 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mdrun-rotation-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/selection/tests/toputils.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/gmxcalculator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-rotation-test.dir/link.d "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/workflow-details-mpi-test.dir/link.d "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-rotation-test +[ 93%] Built target workflow-details-mpi-test /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/tests/freeenergy.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/bondtypes.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-simulator-comparison-test.dir/link.d "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-vsites-test.dir/link.d "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-simulator-comparison-test +[ 93%] Built target mdrun-vsites-test /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" @@ -225422,9 +225428,15 @@ /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: 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-I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/util/tests/setup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-coordination-constraints-test.dir/link.d "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/gmxcalculator.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-coordination-constraints-test +[ 93%] Built target mdrun-pull-test /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/DependInfo.cmake "--color=" @@ -225432,17 +225444,13 @@ /usr/bin/make -f src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build.make src/gromacs/applied_forces/plumed/tests/CMakeFiles/plumed_md-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/plumed/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/selection-test.dir/link.d "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-vsites-test +[ 94%] Built target selection-test /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -225450,40 +225458,43 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-pull-test.dir/link.d "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp +[ 94%] Built target nblib-tpr-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include 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-fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/helpers.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-tpr-test.dir/link.d "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target nblib-tpr-test +[ 94%] Built target nblib-util-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/tests/threadaffinity.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem 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CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/particletype.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-util-test.dir/link.d "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integrator-test.dir/link.d "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target nblib-util-test +[ 94%] Built target nblib-integrator-test /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -225491,16 +225502,11 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/gmxapi-test.dir/link.d "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target nblib-integrator-test +[ 94%] Built target gmxapi-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -225508,90 +225514,105 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrun-fep-test.dir/link.d "CMakeFiles/mdrun-fep-test.dir/expandedensemble.cpp.o" "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target mdrun-fep-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 94%] Built target plumed_md-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/topology.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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-Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/mdrunutility-test.dir/link.d "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp 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-isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/dssp.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 94%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-integration-test.dir/link.d "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [ 96%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include 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"CMakeFiles/plumed_md-test.dir/plumed_md_test.cpp.o" "CMakeFiles/plumed_md-test.dir/plumedTestUtils.cpp.o" "CMakeFiles/plumed_md-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/plumed_md-test ../../../../../lib/libtestutils.a ../../../../../lib/libmdrun_test_infrastructure.a -ldl ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target plumed_md-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/msd.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem 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src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/analysisdata/tests/lifetime.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target commandline-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/nblib/tests -I/build/reproducible-path/gromacs-2025.2/api/nblib/include -I/build/reproducible-path/gromacs-2025.2/api/nblib -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 96%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trajectory.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 cd 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/build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 98%] Built target trajectoryanalysis-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 98%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-setup-test.dir/link.d "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target nblib-setup-test +[100%] Built target nblib-setup-test /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" @@ -225600,27 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-I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/commandline/tests/pargs.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/testutils/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/analysisdata-test.dir/link.d "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 97%] Built target analysisdata-test -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/nblib-listed-forces-test.dir/link.d "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 -[ 97%] Built target nblib-listed-forces-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/trajectoryanalysis-test.dir/link.d "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" 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'/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target trajectoryanalysis-test -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -Wl,--dependency-file=CMakeFiles/commandline-test.dir/link.d "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.10.0.0 -lm /usr/lib/gcc/aarch64-linux-gnu/14/libgomp.so /usr/lib/aarch64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target commandline-test +[100%] Built target nblib-tests /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -225689,7 +225690,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -113377347 +1: Setting the LD random seed to -1275152914 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225714,10 +225715,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.003 0.001 194.1 +1: Time: 0.002 0.001 192.2 1: (ns/day) (hour/ns) -1: Performance: 367.682 0.065 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (152 ms) +1: Performance: 574.193 0.042 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (162 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -225749,7 +225750,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1883246601 +1: Setting the LD random seed to -408471634 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225774,10 +225775,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.9 +1: Time: 0.001 0.001 187.8 1: (ns/day) (hour/ns) -1: Performance: 959.931 0.025 -1: [ OK ] GmxApiTest.RunnerBasicMD (136 ms) +1: Performance: 870.232 0.028 +1: [ OK ] GmxApiTest.RunnerBasicMD (144 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -225813,7 +225814,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -940151331 +1: Setting the LD random seed to -33751121 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225838,9 +225839,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.7 +1: Time: 0.002 0.001 192.6 1: (ns/day) (hour/ns) -1: Performance: 3791.726 0.006 +1: Performance: 3289.855 0.007 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -225858,10 +225859,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.002 0.001 192.9 +1: Time: 0.002 0.001 192.2 1: (ns/day) (hour/ns) -1: Performance: 3949.924 0.006 -1: [ OK ] GmxApiTest.RunnerReinitialize (136 ms) +1: Performance: 3804.342 0.006 +1: [ OK ] GmxApiTest.RunnerReinitialize (148 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -225893,7 +225894,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1869478399 +1: Setting the LD random seed to -69730314 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -225918,9 +225919,9 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 187.9 +1: Time: 0.001 0.001 187.2 1: (ns/day) (hour/ns) -1: Performance: 978.510 0.025 +1: Performance: 856.196 0.028 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -225959,11 +225960,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.000 192.8 +1: Time: 0.001 0.001 192.0 1: (ns/day) (hour/ns) -1: Performance: 1017.913 0.024 +1: Performance: 865.267 0.028 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (136 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (148 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -225997,7 +225998,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -268502325 +1: Setting the LD random seed to -269107213 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226021,13 +226022,13 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 14 % of the run time was spent in pair search, +1: NOTE: 11 % of the run time was spent in pair search, 1: you might want to increase nstlist (this has no effect on accuracy) 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.001 189.4 +1: Time: 0.001 0.001 188.8 1: (ns/day) (hour/ns) -1: Performance: 1347.143 0.018 +1: Performance: 1290.173 0.019 1: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -226044,14 +226045,11 @@ 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. 1: -1: NOTE: 10 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.001 0.000 187.1 +1: Time: 0.001 0.001 187.7 1: (ns/day) (hour/ns) -1: Performance: 681.221 0.035 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (139 ms) +1: Performance: 584.225 0.041 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (149 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -226070,7 +226068,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to 805301360 +1: Setting the LD random seed to -382044162 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -226091,17 +226089,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (128 ms) +1: [ OK ] GmxApiTest.SystemConstruction (138 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (831 ms total) +1: [----------] 9 tests from GmxApiTest (891 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (835 ms total) +1: [==========] 9 tests from 1 test suite ran. (895 ms total) 1: [ PASSED ] 9 tests. - 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 0.92 sec + 1/96 Test #1: GmxapiExternalInterfaceTests ................. Passed 0.99 sec test 2 Start 2: GmxapiMpiTests @@ -226112,35 +226110,27 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (6 ms) +2: [ OK ] GmxApiTest.AllContext (46 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (6 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (5 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (7 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (5 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -8733825 -2: Setting the LD random seed to 2138963951 +2: Setting the LD random seed to -1879115073 +2: Setting the LD random seed to 1205774045 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: -2: Generated 331705 of the 331705 1-4 parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' @@ -226161,6 +226151,24 @@ 2: 2: There were 2 NOTEs 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226186,16 +226194,6 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226212,24 +226210,24 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 37 % of the run time was spent in domain decomposition, -2: 13 % of the run time was spent in pair search, +2: NOTE: 23 % of the run time was spent in domain decomposition, +2: 8 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.067 0.017 398.8 +2: Time: 0.118 0.030 399.1 2: (ns/day) (hour/ns) -2: Performance: 30.294 0.792 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (189 ms) +2: Performance: 17.052 1.407 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (298 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -1375831054 -2: Setting the LD random seed to -99593 +2: Setting the LD random seed to -1090667537 +2: Setting the LD random seed to 1543364606 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226241,29 +226239,19 @@ 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. 2: -2: This run will generate roughly 0 Mb of data +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -226298,6 +226286,16 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226314,21 +226312,25 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 35 % of the run time was spent communicating energies, +2: NOTE: 75 % of the run time was spent in domain decomposition, +2: 0 % of the run time was spent in pair search, +2: you might want to increase nstlist (this has no effect on accuracy) +2: +2: NOTE: 12 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.003 0.001 374.0 +2: Time: 0.064 0.016 397.8 2: (ns/day) (hour/ns) -2: Performance: 682.316 0.035 -2: [ OK ] GmxApiTest.RunnerBasicMD (149 ms) +2: Performance: 31.433 0.764 +2: [ OK ] GmxApiTest.RunnerBasicMD (186 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -1678833921 -2: Setting the LD random seed to -137561108 +2: Setting the LD random seed to -581241881 +2: Setting the LD random seed to -18874913 2: -2: Generated 331705 of the 331705 non-bonded parameter combinations 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -226364,16 +226366,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226382,6 +226374,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226390,15 +226390,17 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: This run will generate roughly 0 Mb of data +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: This run will generate roughly 0 Mb of data +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: There were 2 NOTEs +2: This run will generate roughly 0 Mb of data 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226423,10 +226425,13 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 23 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.417 0.104 399.7 +2: Time: 0.004 0.001 380.8 2: (ns/day) (hour/ns) -2: Performance: 33.955 0.707 +2: Performance: 3291.312 0.007 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226443,14 +226448,17 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 25 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.459 0.115 399.8 +2: Time: 0.005 0.001 382.9 2: (ns/day) (hour/ns) -2: Performance: 30.844 0.778 -2: [ OK ] GmxApiTest.RunnerReinitialize (398 ms) +2: Performance: 2901.906 0.008 +2: [ OK ] GmxApiTest.RunnerReinitialize (152 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -29447941 -2: Setting the LD random seed to -302186497 +2: Setting the LD random seed to -537460759 +2: Setting the LD random seed to -147481699 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -226462,8 +226470,8 @@ 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: 2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' @@ -226482,31 +226490,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup -2: -2: This run will generate roughly 0 Mb of data -2: -2: There were 2 NOTEs -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -226516,6 +226507,15 @@ 2: 2: There were 2 NOTEs 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -226525,6 +226525,14 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -226541,36 +226549,21 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 29 % of the run time was spent in domain decomposition, -2: 11 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 18 % of the run time was spent communicating energies, +2: NOTE: 33 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.094 0.023 399.1 +2: Time: 0.003 0.001 371.1 2: (ns/day) (hour/ns) -2: Performance: 21.561 1.113 +2: Performance: 711.822 0.034 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -2: Setting nsteps to 4 -2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 -2: -2: Using 2 MPI processes -2: Using 2 OpenMP threads per MPI process -2: -2: -2: NOTE: The number of threads is not equal to the number of (logical) cpus -2: and the -pin option is set to auto: will not pin threads to cpus. -2: This can lead to significant performance degradation. -2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: trr version: GMX_trn_file (single precision) 2: 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Setting nsteps to 4 +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -226605,32 +226598,43 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: +2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 +2: +2: Using 2 MPI processes +2: Using 2 OpenMP threads per MPI process +2: +2: +2: NOTE: The number of threads is not equal to the number of (logical) cpus +2: and the -pin option is set to auto: will not pin threads to cpus. +2: This can lead to significant performance degradation. +2: Consider using -pin on (and -pinoffset in case you run multiple jobs). 2: starting mdrun 'Water and methane' 2: 4 steps, 0.0 ps (continuing from step 2, 0.0 ps). 2: 2: Writing final coordinates. 2: -2: NOTE: 9 % of the run time was spent communicating energies, +2: NOTE: 36 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.010 0.003 394.3 +2: Time: 0.003 0.001 376.2 2: (ns/day) (hour/ns) -2: Performance: 193.986 0.124 +2: Performance: 742.047 0.032 2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (182 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (152 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -1623195698 -2: Setting the LD random seed to -141705 +2: Setting the LD random seed to -640396361 +2: Setting the LD random seed to -104088083 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226682,6 +226686,8 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -226690,8 +226696,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -226717,20 +226721,24 @@ 2: 2: 2: Dynamic load balancing report: -2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 14.8%. -2: The balanceable part of the MD step is 1%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.1%. +2: DLB was turned on during the run due to measured imbalance. +2: Average load imbalance: 26.8%. +2: The balanceable part of the MD step is 10%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 2.6%. +2: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 2: 2: -2: NOTE: 58 % of the run time was spent in domain decomposition, -2: 1 % of the run time was spent in pair search, +2: NOTE: 21 % of the run time was spent in domain decomposition, +2: 9 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: +2: NOTE: 26 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.054 0.014 398.4 +2: Time: 0.005 0.001 382.4 2: (ns/day) (hour/ns) -2: Performance: 62.176 0.386 +2: Performance: 675.629 0.036 2: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -226750,32 +226758,32 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 14.0%. -2: The balanceable part of the MD step is 1%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.1%. +2: Average load imbalance: 15.2%. +2: The balanceable part of the MD step is 9%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 1.3%. 2: 2: -2: NOTE: 50 % of the run time was spent in domain decomposition, -2: 1 % of the run time was spent in pair search, +2: NOTE: 17 % of the run time was spent in domain decomposition, +2: 7 % of the run time was spent in pair search, 2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 10 % of the run time was spent communicating energies, +2: NOTE: 29 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.024 0.006 396.3 +2: Time: 0.003 0.001 373.1 2: (ns/day) (hour/ns) -2: Performance: 55.995 0.429 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (176 ms) +2: Performance: 453.565 0.053 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (157 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to 346521384 -2: Setting the LD random seed to -550125595 -2: +2: Setting the LD random seed to -605823234 +2: Setting the LD random seed to 1610316699 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 +2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -226783,16 +226791,16 @@ 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 2: +2: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -226801,20 +226809,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: +2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: @@ -226825,8 +226827,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -226843,18 +226843,26 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (135 ms) +2: [ OK ] GmxApiTest.SystemConstruction (138 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (1255 ms total) +2: [----------] 13 tests from GmxApiTest (1157 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (1263 ms total) +2: [==========] 13 tests from 1 test suite ran. (1191 ms total) 2: [ PASSED ] 13 tests. - 2/96 Test #2: GmxapiMpiTests ............................... Passed 1.45 sec + 2/96 Test #2: GmxapiMpiTests ............................... Passed 1.46 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -226882,7 +226890,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to 1929365694 +3: Setting the LD random seed to -50364417 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -226903,7 +226911,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (144 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (146 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -226922,7 +226930,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -203523076 +3: Setting the LD random seed to -235062587 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -226943,11 +226951,11 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (132 ms) -3: [----------] 2 tests from GmxApiTest (277 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (133 ms) +3: [----------] 2 tests from GmxApiTest (279 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (281 ms total) +3: [==========] 2 tests from 1 test suite ran. (283 ms total) 3: [ PASSED ] 2 tests. 3/96 Test #3: GmxapiInternalInterfaceTests ................. Passed 0.36 sec test 4 @@ -226960,8 +226968,8 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to 1022627567 -4: Setting the LD random seed to -268457109 +4: Setting the LD random seed to -809260545 +4: Setting the LD random seed to 2126347829 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -226977,15 +226985,7 @@ 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: -4: This run will generate roughly 0 Mb of data +4: Generated 331705 of the 331705 1-4 parameter combinations 4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -227003,7 +227003,15 @@ 4: 4: There were 2 NOTEs 4: -4: Generated 331705 of the 331705 1-4 parameter combinations +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data 4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: @@ -227036,10 +227044,10 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (163 ms) +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (156 ms) 4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to -4211764 -4: Setting the LD random seed to -285278305 +4: Setting the LD random seed to -1107297809 +4: Setting the LD random seed to -1410097157 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -227049,14 +227057,14 @@ 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: +4: Generated 331705 of the 331705 1-4 parameter combinations +4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' 4: 4: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc_and_methane.gro' 4: -4: Generated 331705 of the 331705 1-4 parameter combinations -4: 4: Excluding 2 bonded neighbours molecule type 'SOL' 4: 4: Excluding 3 bonded neighbours molecule type 'methane' @@ -227079,16 +227087,6 @@ 4: 4: There were 2 NOTEs 4: -4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -4: -4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm -4: -4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm -4: -4: Note that mdrun will redetermine rlist based on the actual pair-list setup -4: -4: This run will generate roughly 0 Mb of data -4: 4: NOTE 1 [file spc_and_methane.top, line 33]: 4: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 4: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -227114,13 +227112,23 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.CreateApiWorkflow (130 ms) -4: [----------] 2 tests from GmxApiTest (294 ms total) +4: +4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +4: +4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +4: +4: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +4: +4: Note that mdrun will redetermine rlist based on the actual pair-list setup +4: +4: This run will generate roughly 0 Mb of data +4: [ OK ] GmxApiTest.CreateApiWorkflow (140 ms) +4: [----------] 2 tests from GmxApiTest (297 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (303 ms total) +4: [==========] 2 tests from 1 test suite ran. (335 ms total) 4: [ PASSED ] 2 tests. - 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.49 sec + 4/96 Test #4: GmxapiInternalsMpiTests ...................... Passed 0.52 sec test 5 Start 5: NbLibListedForcesTests @@ -227203,8 +227211,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (5 ms) -5: [----------] 1 test from LinearChainDataFixture (5 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (4 ms) +5: [----------] 1 test from LinearChainDataFixture (4 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -227284,9 +227292,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (18 ms total) +5: [==========] 44 tests from 22 test suites ran. (17 ms total) 5: [ PASSED ] 44 tests. - 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.10 sec + 5/96 Test #5: NbLibListedForcesTests ....................... Passed 0.09 sec test 6 Start 6: NbLibSamplesTestArgon @@ -227306,7 +227314,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324894 z -80.600098 - 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.07 sec + 7/96 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.09 sec test 8 Start 8: NbLibUtilTests @@ -227359,7 +227367,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/96 Test #8: NbLibUtilTests ............................... Passed 0.09 sec + 8/96 Test #8: NbLibUtilTests ............................... Passed 0.12 sec test 9 Start 9: NbLibSetupTests @@ -227541,7 +227549,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (19 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (31 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -227587,7 +227595,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (6 ms) +10: [ OK ] TprReaderTest.Spc2Reads (10 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -227660,12 +227668,12 @@ 10: 10: This run will generate roughly 0 Mb of data 10: [ OK ] TprReaderTest.FCfromTprDataWorks (8 ms) -10: [----------] 4 tests from TprReaderTest (42 ms total) +10: [----------] 4 tests from TprReaderTest (58 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (46 ms total) +10: [==========] 4 tests from 1 test suite ran. (62 ms total) 10: [ PASSED ] 4 tests. -10/96 Test #10: NbLibTprTests ................................ Passed 0.13 sec +10/96 Test #10: NbLibTprTests ................................ Passed 0.17 sec test 11 Start 11: NbLibIntegrationTests @@ -227715,12 +227723,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (6 ms total) +11: [----------] 20 tests from NBlibTest (3 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (7 ms total) +11: [==========] 20 tests from 1 test suite ran. (3 ms total) 11: [ PASSED ] 20 tests. -11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.09 sec +11/96 Test #11: NbLibIntegrationTests ........................ Passed 0.11 sec test 12 Start 12: NbLibIntegratorTests @@ -227737,7 +227745,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.09 sec +12/96 Test #12: NbLibIntegratorTests ......................... Passed 0.07 sec test 13 Start 13: TestUtilsUnitTests @@ -227767,7 +227775,7 @@ 13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (3 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) 13: 13: [----------] 10 tests from NameOfTestFromTupleTest 13: [ RUN ] NameOfTestFromTupleTest.WorksWithEmptyTuple @@ -227876,7 +227884,7 @@ 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 37 tests from ReferenceDataTest (7 ms total) +13: [----------] 37 tests from ReferenceDataTest (2 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -227915,12 +227923,12 @@ 13: [ OK ] XvgTests.CheckExtra (0 ms) 13: [ RUN ] XvgTests.ReadIncorrect 13: [ OK ] XvgTests.ReadIncorrect (0 ms) -13: [----------] 4 tests from XvgTests (1 ms total) +13: [----------] 4 tests from XvgTests (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 75 tests from 7 test suites ran. (13 ms total) +13: [==========] 75 tests from 7 test suites ran. (4 ms total) 13: [ PASSED ] 75 tests. -13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.10 sec +13/96 Test #13: TestUtilsUnitTests ........................... Passed 0.08 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -227931,13 +227939,13 @@ 14: [----------] Global test environment set-up. 14: [----------] 1 test from MpiSelfTest 14: [ RUN ] MpiSelfTest.Runs -14: [ OK ] MpiSelfTest.Runs (0 ms) -14: [----------] 1 test from MpiSelfTest (0 ms total) +14: [ OK ] MpiSelfTest.Runs (15 ms) +14: [----------] 1 test from MpiSelfTest (31 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 1 test from 1 test suite ran. (0 ms total) +14: [==========] 1 test from 1 test suite ran. (31 ms total) 14: [ PASSED ] 1 test. -14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.17 sec +14/96 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.19 sec test 15 Start 15: UtilityUnitTests @@ -228719,7 +228727,7 @@ 15: [ OK ] ScopeGuardTest.ScopeGuardCanFreePointers (0 ms) 15: [ RUN ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions 15: [ OK ] ScopeGuardTest.ScopeGuardsCanBeCreatedByHelperFunctions (0 ms) -15: [----------] 3 tests from ScopeGuardTest (0 ms total) +15: [----------] 3 tests from ScopeGuardTest (1 ms total) 15: 15: [----------] 7 tests from StringConvert 15: [ RUN ] StringConvert.NoResultFromEptyString @@ -228982,7 +228990,7 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 420 tests from 65 test suites ran. (4 ms total) +15: [==========] 420 tests from 65 test suites ran. (5 ms total) 15: [ PASSED ] 420 tests. 15: 15: YOU HAVE 1 DISABLED TEST @@ -228998,15 +229006,15 @@ 16: [----------] Global test environment set-up. 16: [----------] 2 tests from PhysicalNodeCommunicatorTest 16: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (18 ms) +16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 16: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier 16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) -16: [----------] 2 tests from PhysicalNodeCommunicatorTest (18 ms total) +16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 2 tests from 1 test suite ran. (18 ms total) +16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.20 sec +16/96 Test #16: UtilityMpiUnitTests .......................... Passed 0.18 sec test 17 Start 17: GmxlibTests @@ -229043,7 +229051,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (4 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 @@ -229160,7 +229168,7 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (5 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (11 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -229178,9 +229186,9 @@ 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (5 ms total) +17: [==========] 78 tests from 2 test suites ran. (12 ms total) 17: [ PASSED ] 78 tests. -17/96 Test #17: GmxlibTests .................................. Passed 0.08 sec +17/96 Test #17: GmxlibTests .................................. Passed 0.09 sec test 18 Start 18: MdlibUnitTest @@ -229346,9 +229354,9 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (12 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (8 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/1 @@ -229377,23 +229385,23 @@ 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/12 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 18: [ OK ] WithParameters/ConstraintsTest.TriangleDetectionWorks/13 (0 ms) -18: [----------] 28 tests from WithParameters/ConstraintsTest (13 ms total) +18: [----------] 28 tests from WithParameters/ConstraintsTest (25 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (10 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) @@ -229402,17 +229410,17 @@ 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file 18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (14 ms total) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (5 ms) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (28 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -229594,9 +229602,9 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (5 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -229604,18 +229612,18 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (5 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (1 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) +18: [----------] 16 tests from WithParameters/LeapFrogTest (23 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -230181,7 +230189,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (4 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -230538,7 +230546,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (3 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 @@ -230747,7 +230755,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (4 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (9 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -231030,7 +231038,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (4 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (5 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -231313,7 +231321,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (15 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (5 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -231333,21 +231341,21 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) -18: [----------] 13 tests from WithParameters/SettleTest (5 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (6 ms) +18: [----------] 13 tests from WithParameters/SettleTest (10 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 1032 tests from 27 test suites ran. (85 ms total) +18: [==========] 1032 tests from 27 test suites ran. (127 ms total) 18: [ PASSED ] 1032 tests. -18/96 Test #18: MdlibUnitTest ................................ Passed 0.23 sec +18/96 Test #18: MdlibUnitTest ................................ Passed 0.25 sec test 19 Start 19: AwhTest @@ -231377,16 +231385,16 @@ 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (3 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (3 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (1 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) +19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (1 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 @@ -231399,7 +231407,7 @@ 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (2 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (5 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 @@ -231415,28 +231423,28 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (5 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (4 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (18 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (4 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (16 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (38 ms total) +19: [==========] 25 tests from 9 test suites ran. (42 ms total) 19: [ PASSED ] 25 tests. -19/96 Test #19: AwhTest ...................................... Passed 0.11 sec +19/96 Test #19: AwhTest ...................................... Passed 0.12 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -231496,7 +231504,7 @@ 20: [----------] Global test environment tear-down 20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.07 sec +20/96 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.08 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -231541,7 +231549,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 2127551342 +21: Setting the LD random seed to -70271538 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -231554,7 +231562,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -231579,7 +231587,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -542118401 +21: Setting the LD random seed to -537432666 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -231617,7 +231625,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -2623611 +21: Setting the LD random seed to -1073759865 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -231655,7 +231663,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -12572 +21: Setting the LD random seed to -1073745412 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -231677,7 +231685,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (6 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (7 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -231713,7 +231721,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to -284562501 +21: Setting the LD random seed to -235014706 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -231737,7 +231745,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (6 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -231761,7 +231769,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -21: Setting the LD random seed to 2146434551 +21: Setting the LD random seed to 1839942397 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -231775,8 +231783,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (23 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (26 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -231810,9 +231818,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (24 ms total) +21: [==========] 21 tests from 5 test suites ran. (28 ms total) 21: [ PASSED ] 21 tests. -21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.09 sec +21/96 Test #21: QMMMAppliedForcesUnitTest .................... Passed 0.10 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -231859,7 +231867,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -268484641 +22: Setting the LD random seed to -268474393 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231872,10 +231880,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (8 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (8 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (6 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -231902,7 +231910,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -281413185 +22: Setting the LD random seed to -17878086 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231915,7 +231923,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -231940,7 +231948,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -302731916 +22: Setting the LD random seed to 1845254845 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231953,7 +231961,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -231978,7 +231986,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 503185403 +22: Setting the LD random seed to 2143286271 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -231991,7 +231999,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (4 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -232016,7 +232024,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -537430017 +22: Setting the LD random seed to -1212760341 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232030,7 +232038,7 @@ 22: 22: This run will generate roughly 0 Mb of data 22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (3 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (15 ms total) +22: [----------] 4 tests from ColvarsPreProcessorTest (13 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -232059,7 +232067,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -2085749146 +22: Setting the LD random seed to -939536393 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232097,7 +232105,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -591962113 +22: Setting the LD random seed to -1347426321 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232110,7 +232118,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -232135,7 +232143,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to 2128068559 +22: Setting the LD random seed to -203582499 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -232148,7 +232156,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (30 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (7 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -232173,7 +232181,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -22: Setting the LD random seed to -184640515 +22: Setting the LD random seed to -33570822 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -232195,13 +232203,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (19 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (57 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (16 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (30 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (82 ms total) +22: [==========] 16 tests from 4 test suites ran. (50 ms total) 22: [ PASSED ] 16 tests. -22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.15 sec +22/96 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.12 sec test 23 Start 23: PlumedAppliedForcesUnitTests @@ -232351,7 +232359,7 @@ 23: There were 3 NOTEs 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 23: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/plumed/tests/Testing/Temporary/PlumedOptionsTest_setTopology_spc_and_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -23: Setting the LD random seed to 1862248443 +23: Setting the LD random seed to 1856755359 23: 23: Generated 10 of the 10 non-bonded parameter combinations 23: @@ -232364,7 +232372,7 @@ 23: There are: 4 Water residues 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -676372529 +23: Setting the LD random seed to 1432321003 23: 23: Generated 3 of the 3 non-bonded parameter combinations 23: @@ -232384,7 +232392,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1092715081 +23: Setting the LD random seed to -273197627 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232404,7 +232412,7 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1275098511 +23: Setting the LD random seed to -1141650434 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232422,7 +232430,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -139609234 +23: Setting the LD random seed to -101062709 23: 23: Generated 1 of the 1 non-bonded parameter combinations 23: @@ -232434,7 +232442,7 @@ 23: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 23: 23: This run will generate roughly 0 Mb of data -23: Setting the LD random seed to -1384130853 +23: Setting the LD random seed to -76873793 23: 23: Generated 331705 of the 331705 non-bonded parameter combinations 23: @@ -232459,13 +232467,13 @@ 23: Note that mdrun will redetermine rlist based on the actual pair-list setup 23: 23: This run will generate roughly 0 Mb of data -23: [ OK ] PlumedOptionsTest.setTopology (158 ms) -23: [----------] 8 tests from PlumedOptionsTest (159 ms total) +23: [ OK ] PlumedOptionsTest.setTopology (188 ms) +23: [----------] 8 tests from PlumedOptionsTest (189 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 8 tests from 1 test suite ran. (159 ms total) +23: [==========] 8 tests from 1 test suite ran. (189 ms total) 23: [ PASSED ] 8 tests. -23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.23 sec +23/96 Test #23: PlumedAppliedForcesUnitTests ................. Passed 0.27 sec test 24 Start 24: PlumedMDTests @@ -232486,12 +232494,12 @@ 24: [----------] 2 tests from SimplePlumedMD/PlumedRun (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 2 tests from 1 test suite ran. (4 ms total) +24: [==========] 2 tests from 1 test suite ran. (9 ms total) 24: [ PASSED ] 0 tests. 24: [ SKIPPED ] 2 tests, listed below: 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedSees/0 24: [ SKIPPED ] SimplePlumedMD/PlumedRun.PlumedDoes/0 -24/96 Test #24: PlumedMDTests ................................ Passed 0.08 sec +24/96 Test #24: PlumedMDTests ................................ Passed 0.10 sec test 25 Start 25: NNPotAppliedForcesUnitTest @@ -232516,7 +232524,7 @@ 25: [ OK ] NNPotOptionsTest.OutputDefaultValuesWhenActive (0 ms) 25: [ RUN ] NNPotOptionsTest.InternalsToKvtAndBack 25: [ OK ] NNPotOptionsTest.InternalsToKvtAndBack (0 ms) -25: [----------] 5 tests from NNPotOptionsTest (1 ms total) +25: [----------] 5 tests from NNPotOptionsTest (0 ms total) 25: 25: [----------] 5 tests from NNPotTopologyPreprocessorTest 25: [ RUN ] NNPotTopologyPreprocessorTest.CanConstruct @@ -232545,7 +232553,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersFirstInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to 2013200381 +25: Setting the LD random seed to -68223361 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -232558,7 +232566,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (7 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersFirstInQMRegion (5 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.mdp]: @@ -232583,7 +232591,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_FourWatersSecondAndFourthInQMRegion_4water.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to 2143026651 +25: Setting the LD random seed to -1208008772 25: 25: Generated 10 of the 10 non-bonded parameter combinations 25: @@ -232596,7 +232604,7 @@ 25: There are: 4 Water residues 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (5 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.FourWatersSecondAndFourthInQMRegion (4 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.mdp]: @@ -232621,7 +232629,7 @@ 25: There were 3 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsNoConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to -151060994 +25: Setting the LD random seed to 2142199670 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -232643,7 +232651,7 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (14 ms) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsNoConstraints (12 ms) 25: [ RUN ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints 25: 25: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.mdp]: @@ -232679,7 +232687,7 @@ 25: There were 5 NOTEs 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 25: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/applied_forces/nnpot/tests/Testing/Temporary/NNPotTopologyPreprocessorTest_AlanineDipeptideWithLinkAtomsWithConstraints_alanine_vacuo.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -25: Setting the LD random seed to 1467744255 +25: Setting the LD random seed to -71831553 25: 25: Generated 2145 of the 2145 non-bonded parameter combinations 25: @@ -232703,8 +232711,8 @@ 25: Note that mdrun will redetermine rlist based on the actual pair-list setup 25: 25: This run will generate roughly 0 Mb of data -25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (13 ms) -25: [----------] 5 tests from NNPotTopologyPreprocessorTest (40 ms total) +25: [ OK ] NNPotTopologyPreprocessorTest.AlanineDipeptideWithLinkAtomsWithConstraints (11 ms) +25: [----------] 5 tests from NNPotTopologyPreprocessorTest (33 ms total) 25: 25: [----------] 1 test from NNPotForceProviderTest 25: [ RUN ] NNPotForceProviderTest.CanConstruct @@ -232712,7 +232720,7 @@ 25: [----------] 1 test from NNPotForceProviderTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 12 tests from 4 test suites ran. (42 ms total) +25: [==========] 12 tests from 4 test suites ran. (34 ms total) 25: [ PASSED ] 12 tests. 25/96 Test #25: NNPotAppliedForcesUnitTest ................... Passed 0.13 sec test 26 @@ -232735,7 +232743,7 @@ 26: [----------] Global test environment tear-down 26: [==========] 3 tests from 1 test suite ran. (0 ms total) 26: [ PASSED ] 3 tests. -26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.07 sec +26/96 Test #26: AppliedForcesUnitTest ........................ Passed 0.08 sec test 27 Start 27: ListedForcesTest @@ -232936,7 +232944,7 @@ 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 27: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 -27: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (1 ms) +27: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 27: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 @@ -232967,7 +232975,7 @@ 27: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 27: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 27: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -27: [----------] 18 tests from Restraints/ListedForcesTest (3 ms total) +27: [----------] 18 tests from Restraints/ListedForcesTest (1 ms total) 27: 27: [----------] 3 tests from BondZeroLength/ListedForcesTest 27: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -232989,7 +232997,7 @@ 27: 27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (1 ms) +27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 @@ -233012,7 +233020,7 @@ 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 27: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 27: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (2 ms total) +27: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 27: 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 27: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -233036,9 +233044,9 @@ 27: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 132 tests from 9 test suites ran. (15 ms total) +27: [==========] 132 tests from 9 test suites ran. (11 ms total) 27: [ PASSED ] 132 tests. -27/96 Test #27: ListedForcesTest ............................. Passed 0.10 sec +27/96 Test #27: ListedForcesTest ............................. Passed 0.09 sec test 28 Start 28: NbnxmTests @@ -233128,29 +233136,29 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (5 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (4 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombEwald_VdwCutCombGeom 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:532: Skipped 28: Analytical Ewald is not implemented for the plain-C kernel, skip this test @@ -233320,7 +233328,7 @@ 28: There are no combination rule versions of the plain-C kernel 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombLB (0 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwCutCombNone (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwCutCombNone @@ -233332,7 +233340,7 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (3 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_NoEnergies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_Energies_CoulombEwald_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabYes_ThreeEnergyGroups_CoulombEwald_VdwPotSwitch @@ -233424,15 +233432,15 @@ 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwForceSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch -28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (1 ms) +28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_ThreeEnergyGroups_CoulombReactionField_VdwPotSwitch (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom 28: [ OK ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_NoEnergies_CoulombReactionField_VdwEwaldCombGeom (2 ms) 28: [ RUN ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_4x4_TabNo_Energies_CoulombReactionField_VdwEwaldCombGeom @@ -234219,10 +234227,10 @@ 28: ./src/gromacs/nbnxm/tests/kernel_test.cpp:520: Skipped 28: Cannot test or generate data for 2xNN kernels without suitable SIMD support 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom (0 ms) -28: [----------] 360 tests from Combinations/NbnxmKernelTest (362 ms total) +28: [----------] 360 tests from Combinations/NbnxmKernelTest (351 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 383 tests from 4 test suites ran. (364 ms total) +28: [==========] 383 tests from 4 test suites ran. (351 ms total) 28: [ PASSED ] 185 tests. 28: [ SKIPPED ] 198 tests, listed below: 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_plain_C_1x1_TabNo_NoEnergies_CoulombReactionField_VdwCutCombGeom @@ -234423,7 +234431,7 @@ 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_NoEnergies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_Energies_CoulombEwaldTwin_VdwEwaldCombGeom 28: [ SKIPPED ] Combinations/NbnxmKernelTest.WorksWith/type_SIMD2xMM_TabYes_ThreeEnergyGroups_CoulombEwaldTwin_VdwEwaldCombGeom -28/96 Test #28: NbnxmTests ................................... Passed 0.46 sec +28/96 Test #28: NbnxmTests ................................... Passed 0.43 sec test 29 Start 29: NbnxmGpuTests @@ -234433,7 +234441,7 @@ 29: [==========] Running 0 tests from 0 test suites. 29: [==========] 0 tests from 0 test suites ran. (0 ms total) 29: [ PASSED ] 0 tests. -29/96 Test #29: NbnxmGpuTests ................................ Passed 0.09 sec +29/96 Test #29: NbnxmGpuTests ................................ Passed 0.07 sec test 30 Start 30: CommandLineUnitTests @@ -234634,19 +234642,19 @@ 32: [----------] Global test environment set-up. 32: [----------] 4 tests from HaloExchangeTest 32: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) +32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (6 ms) 32: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 32: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 32: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 32: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) -32: [----------] 4 tests from HaloExchangeTest (0 ms total) +32: [----------] 4 tests from HaloExchangeTest (6 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 4 tests from 1 test suite ran. (0 ms total) +32: [==========] 4 tests from 1 test suite ran. (6 ms total) 32: [ PASSED ] 4 tests. -32/96 Test #32: DomDecMpiTests ............................... Passed 0.23 sec +32/96 Test #32: DomDecMpiTests ............................... Passed 0.33 sec test 33 Start 33: EwaldUnitTests @@ -234706,7 +234714,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread @@ -234720,7 +234728,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -234756,11 +234764,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (15 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread @@ -234774,11 +234782,11 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -234792,7 +234800,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (4 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread @@ -234810,7 +234818,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (4 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread @@ -234828,7 +234836,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (3 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread @@ -234846,7 +234854,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread @@ -234858,7 +234866,7 @@ 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) +33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (2 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread @@ -234887,7 +234895,7 @@ 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 33: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread 33: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) -33: [----------] 108 tests from Pme_SplineAndSpreadTest (81 ms total) +33: [----------] 108 tests from Pme_SplineAndSpreadTest (112 ms total) 33: 33: [----------] 64 tests from Pme_SolveTest 33: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235277,7 +235285,7 @@ 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 33: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 33: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (2 ms total) +33: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 33: 33: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 33: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -235835,7 +235843,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 @@ -235843,11 +235851,11 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 @@ -235857,7 +235865,7 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 @@ -235875,13 +235883,13 @@ 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 33: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) -33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (18 ms total) +33: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +33: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (21 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 407 tests from 9 test suites ran. (133 ms total) +33: [==========] 407 tests from 9 test suites ran. (170 ms total) 33: [ PASSED ] 311 tests. 33: [ SKIPPED ] 96 tests, listed below: 33: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -235980,7 +235988,7 @@ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 33: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -33/96 Test #33: EwaldUnitTests ............................... Passed 0.22 sec +33/96 Test #33: EwaldUnitTests ............................... Passed 0.25 sec test 34 Start 34: FFTUnitTests @@ -235993,12 +236001,12 @@ 34: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test 34: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (6 ms) 34: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (8 ms) -34: [----------] 2 tests from ManyFFTTest (15 ms total) +34: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (4 ms) +34: [----------] 2 tests from ManyFFTTest (11 ms total) 34: 34: [----------] 1 test from FFTTest 34: [ RUN ] FFTTest.Real2DLength18_15Test -34: [ OK ] FFTTest.Real2DLength18_15Test (2 ms) +34: [ OK ] FFTTest.Real2DLength18_15Test (1 ms) 34: [----------] 1 test from FFTTest (2 ms total) 34: 34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D @@ -236009,9 +236017,9 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 @@ -236019,22 +236027,22 @@ 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (4 ms) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (2 ms) 34: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (5 ms) -34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (15 ms total) +34: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (3 ms) +34: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (8 ms total) 34: 34: [----------] 2 tests from Works/ParameterizedFFTTest3D 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) +34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (4 ms) 34: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) -34: [----------] 2 tests from Works/ParameterizedFFTTest3D (2 ms total) +34: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (1 ms) +34: [----------] 2 tests from Works/ParameterizedFFTTest3D (5 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 15 tests from 4 test suites ran. (36 ms total) +34: [==========] 15 tests from 4 test suites ran. (27 ms total) 34: [ PASSED ] 15 tests. -34/96 Test #34: FFTUnitTests ................................. Passed 0.14 sec +34/96 Test #34: FFTUnitTests ................................. Passed 0.11 sec test 35 Start 35: GpuUtilsUnitTests @@ -236246,7 +236254,7 @@ 35: [----------] Global test environment tear-down 35: [==========] 67 tests from 22 test suites ran. (0 ms total) 35: [ PASSED ] 67 tests. -35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.09 sec +35/96 Test #35: GpuUtilsUnitTests ............................ Passed 0.08 sec test 36 Start 36: HardwareUnitTests @@ -236264,12 +236272,12 @@ 36: [ RUN ] HardwareTopologyTest.Execute 36: [ OK ] HardwareTopologyTest.Execute (4 ms) 36: [ RUN ] HardwareTopologyTest.HwlocExecute -36: [ OK ] HardwareTopologyTest.HwlocExecute (4 ms) +36: [ OK ] HardwareTopologyTest.HwlocExecute (3 ms) 36: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (4 ms) +36: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (3 ms) 36: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (4 ms) -36: [----------] 4 tests from HardwareTopologyTest (16 ms total) +36: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (3 ms) +36: [----------] 4 tests from HardwareTopologyTest (15 ms total) 36: 36: [----------] 1 test from DevicesManagerTest 36: [ RUN ] DevicesManagerTest.Serialization @@ -236284,7 +236292,7 @@ 36: 36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (4 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -236293,7 +236301,7 @@ 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (5 ms total) 36: 36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 @@ -236306,37 +236314,37 @@ 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 36: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 36: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) +36: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (4 ms total) 36: 36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) +36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) 36: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) -36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) +36: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +36: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (2 ms total) 36: 36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) -36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) +36: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (8 ms) +36: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (8 ms total) 36: 36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 36: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (14 ms) +36: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (14 ms total) 36: 36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 36: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) +36: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (10 ms) +36: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (11 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 10 test suites ran. (27 ms total) +36: [==========] 22 tests from 10 test suites ran. (62 ms total) 36: [ PASSED ] 22 tests. 36: 36: YOU HAVE 1 DISABLED TEST 36: -36/96 Test #36: HardwareUnitTests ............................ Passed 0.11 sec +36/96 Test #36: HardwareUnitTests ............................ Passed 0.14 sec test 37 Start 37: MathUnitTests @@ -236456,7 +236464,7 @@ 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne 37: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (12 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (13 ms) +37: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (12 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated 37: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (0 ms) 37: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect @@ -236465,7 +236473,7 @@ 37: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 37: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 37: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -37: [----------] 14 tests from DensitySimilarityTest (27 ms total) +37: [----------] 14 tests from DensitySimilarityTest (26 ms total) 37: 37: [----------] 6 tests from StructureSimilarityTest 37: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -236544,7 +236552,7 @@ 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 37: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 37: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -37: [----------] 21 tests from FunctionTest (1 ms total) +37: [----------] 21 tests from FunctionTest (0 ms total) 37: 37: [----------] 2 tests from FunctionTestIntegerTypes/0, where TypeParam = signed char 37: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -237176,7 +237184,7 @@ 38: NOTE: Affinity setting failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) +38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (1 ms) 38: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced 38: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 38: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads @@ -237184,12 +237192,12 @@ 38: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 38: NOTE: Affinity setting for 1/2 threads failed. 38: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -38: [----------] 17 tests from ThreadAffinityTest (1 ms total) +38: [----------] 17 tests from ThreadAffinityTest (3 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 21 tests from 2 test suites ran. (1 ms total) +38: [==========] 21 tests from 2 test suites ran. (3 ms total) 38: [ PASSED ] 21 tests. -38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.07 sec +38/96 Test #38: MdrunUtilityUnitTests ........................ Passed 0.08 sec test 39 Start 39: MdrunUtilityMpiUnitTests @@ -237200,7 +237208,7 @@ 39: [----------] Global test environment set-up. 39: [----------] 6 tests from ThreadAffinityMultiRankTest 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) +39: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (16 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride 39: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes @@ -237211,7 +237219,7 @@ 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 39: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce 39: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) -39: [----------] 6 tests from ThreadAffinityMultiRankTest (3 ms total) +39: [----------] 6 tests from ThreadAffinityMultiRankTest (16 ms total) 39: 39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly @@ -237228,12 +237236,12 @@ 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 39: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly 39: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) -39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) +39: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (1 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 13 tests from 2 test suites ran. (9 ms total) +39: [==========] 13 tests from 2 test suites ran. (18 ms total) 39: [ PASSED ] 13 tests. -39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.21 sec +39/96 Test #39: MdrunUtilityMpiUnitTests ..................... Passed 0.31 sec test 40 Start 40: MDSpanTests @@ -237330,7 +237338,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 32 tests from 7 test suites ran. (0 ms total) 40: [ PASSED ] 32 tests. -40/96 Test #40: MDSpanTests .................................. Passed 0.09 sec +40/96 Test #40: MDSpanTests .................................. Passed 0.07 sec test 41 Start 41: MdtypesUnitTest @@ -237366,7 +237374,7 @@ 41: [ OK ] CheckpointDataTest.SingleDataTest (0 ms) 41: [ RUN ] CheckpointDataTest.MultiDataTest 41: [ OK ] CheckpointDataTest.MultiDataTest (2 ms) -41: [----------] 2 tests from CheckpointDataTest (2 ms total) +41: [----------] 2 tests from CheckpointDataTest (3 ms total) 41: 41: [----------] 7 tests from ForceBuffers 41: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -237519,7 +237527,7 @@ 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 41: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 41: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) +41: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 41: 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 41: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -237555,9 +237563,9 @@ 41: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 97 tests from 7 test suites ran. (3 ms total) +41: [==========] 97 tests from 7 test suites ran. (4 ms total) 41: [ PASSED ] 97 tests. -41/96 Test #41: MdtypesUnitTest .............................. Passed 0.08 sec +41/96 Test #41: MdtypesUnitTest .............................. Passed 0.07 sec test 42 Start 42: OnlineHelpUnitTests @@ -237625,7 +237633,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 22 tests from 4 test suites ran. (1 ms total) 42: [ PASSED ] 22 tests. -42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.07 sec +42/96 Test #42: OnlineHelpUnitTests .......................... Passed 0.09 sec test 43 Start 43: OptionsUnitTests @@ -237913,9 +237921,9 @@ 43: [----------] 7 tests from TreeValueSupportTest (0 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 112 tests from 18 test suites ran. (3 ms total) +43: [==========] 112 tests from 18 test suites ran. (2 ms total) 43: [ PASSED ] 112 tests. -43/96 Test #43: OptionsUnitTests ............................. Passed 0.09 sec +43/96 Test #43: OptionsUnitTests ............................. Passed 0.08 sec test 44 Start 44: PbcutilUnitTest @@ -238011,12 +238019,12 @@ 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 44: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 44: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (4 ms total) +44: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (2 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 37 tests from 5 test suites ran. (5 ms total) +44: [==========] 37 tests from 5 test suites ran. (3 ms total) 44: [ PASSED ] 37 tests. -44/96 Test #44: PbcutilUnitTest .............................. Passed 0.09 sec +44/96 Test #44: PbcutilUnitTest .............................. Passed 0.07 sec test 45 Start 45: RandomUnitTests @@ -238146,7 +238154,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 44 tests from 10 test suites ran. (1 ms total) 45: [ PASSED ] 44 tests. -45/96 Test #45: RandomUnitTests .............................. Passed 0.09 sec +45/96 Test #45: RandomUnitTests .............................. Passed 0.07 sec test 46 Start 46: RestraintTests @@ -238174,26 +238182,26 @@ 47: [----------] Global test environment set-up. 47: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 47: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) +47: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 47: [ RUN ] SplineTableTest/0.Sinc 47: [ OK ] SplineTableTest/0.Sinc (0 ms) 47: [ RUN ] SplineTableTest/0.LJ12 -47: [ OK ] SplineTableTest/0.LJ12 (13 ms) +47: [ OK ] SplineTableTest/0.LJ12 (9 ms) 47: [ RUN ] SplineTableTest/0.PmeCorrection -47: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) +47: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 47: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 47: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 47: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr -47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (1 ms) +47: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 47: [ RUN ] SplineTableTest/0.TwoFunctions -47: [ OK ] SplineTableTest/0.TwoFunctions (21 ms) +47: [ OK ] SplineTableTest/0.TwoFunctions (9 ms) 47: [ RUN ] SplineTableTest/0.ThreeFunctions -47: [ OK ] SplineTableTest/0.ThreeFunctions (19 ms) +47: [ OK ] SplineTableTest/0.ThreeFunctions (10 ms) 47: [ RUN ] SplineTableTest/0.Simd -47: [ OK ] SplineTableTest/0.Simd (3 ms) +47: [ OK ] SplineTableTest/0.Simd (2 ms) 47: [ RUN ] SplineTableTest/0.SimdTwoFunctions -47: [ OK ] SplineTableTest/0.SimdTwoFunctions (12 ms) -47: [----------] 10 tests from SplineTableTest/0 (75 ms total) +47: [ OK ] SplineTableTest/0.SimdTwoFunctions (8 ms) +47: [----------] 10 tests from SplineTableTest/0 (41 ms total) 47: 47: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 47: [ RUN ] SplineTableTest/1.HandlesIncorrectInput @@ -238216,12 +238224,12 @@ 47: [ OK ] SplineTableTest/1.Simd (0 ms) 47: [ RUN ] SplineTableTest/1.SimdTwoFunctions 47: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) -47: [----------] 10 tests from SplineTableTest/1 (8 ms total) +47: [----------] 10 tests from SplineTableTest/1 (6 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 20 tests from 2 test suites ran. (84 ms total) +47: [==========] 20 tests from 2 test suites ran. (48 ms total) 47: [ PASSED ] 20 tests. -47/96 Test #47: TableUnitTests ............................... Passed 0.16 sec +47/96 Test #47: TableUnitTests ............................... Passed 0.12 sec test 48 Start 48: TaskAssignmentUnitTests @@ -238245,7 +238253,7 @@ 48: [----------] Global test environment tear-down 48: [==========] 3 tests from 2 test suites ran. (0 ms total) 48: [ PASSED ] 3 tests. -48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.09 sec +48/96 Test #48: TaskAssignmentUnitTests ...................... Passed 0.07 sec test 49 Start 49: GmxTimingTests @@ -238272,7 +238280,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 6 tests from 1 test suite ran. (1 ms total) 49: [ PASSED ] 6 tests. -49/96 Test #49: GmxTimingTests ............................... Passed 0.09 sec +49/96 Test #49: GmxTimingTests ............................... Passed 0.07 sec test 50 Start 50: TopologyTest @@ -238338,7 +238346,7 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteIndexWorks (2 ms) +50: [ OK ] IndexTest.WriteIndexWorks (1 ms) 50: [ RUN ] IndexTest.WriteAndReadIndexWorks 50: 50: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -238350,8 +238358,8 @@ 50: be removed in a future GROMACS version. Please, consider 50: using another file format for your input. 50: -50: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) -50: [----------] 3 tests from IndexTest (7 ms total) +50: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) +50: [----------] 3 tests from IndexTest (6 ms total) 50: 50: [----------] 4 tests from MtopTest 50: [ RUN ] MtopTest.RangeBasedLoop @@ -238398,7 +238406,7 @@ 50: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 50: [ RUN ] StringTableTest.CanCopyToLegacyTable 50: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -50: [----------] 13 tests from StringTableTest (1 ms total) +50: [----------] 13 tests from StringTableTest (0 ms total) 50: 50: [----------] 6 tests from LegacySymtabTest 50: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -238645,15 +238653,15 @@ 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 50: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 50: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (7 ms total) +50: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (5 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 153 tests from 10 test suites ran. (16 ms total) +50: [==========] 153 tests from 10 test suites ran. (13 ms total) 50: [ PASSED ] 153 tests. 50: 50: YOU HAVE 1 DISABLED TEST 50: -50/96 Test #50: TopologyTest ................................. Passed 0.11 sec +50/96 Test #50: TopologyTest ................................. Passed 0.09 sec test 51 Start 51: PullTest @@ -238683,12 +238691,12 @@ 51: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 51: [ RUN ] PullTest.TransformationCoordDummyExpression 51: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -51: [----------] 10 tests from PullTest (1 ms total) +51: [----------] 10 tests from PullTest (0 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 10 tests from 1 test suite ran. (1 ms total) +51: [==========] 10 tests from 1 test suite ran. (0 ms total) 51: [ PASSED ] 10 tests. -51/96 Test #51: PullTest ..................................... Passed 0.08 sec +51/96 Test #51: PullTest ..................................... Passed 0.07 sec test 52 Start 52: SimdUnitTests @@ -239103,11 +239111,11 @@ 52: [ RUN ] SimdMathTest.log 52: [ OK ] SimdMathTest.log (0 ms) 52: [ RUN ] SimdMathTest.exp2 -52: [ OK ] SimdMathTest.exp2 (1 ms) +52: [ OK ] SimdMathTest.exp2 (0 ms) 52: [ RUN ] SimdMathTest.exp2Unsafe 52: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 52: [ RUN ] SimdMathTest.exp -52: [ OK ] SimdMathTest.exp (1 ms) +52: [ OK ] SimdMathTest.exp (0 ms) 52: [ RUN ] SimdMathTest.expUnsafe 52: [ OK ] SimdMathTest.expUnsafe (0 ms) 52: [ RUN ] SimdMathTest.pow @@ -239155,11 +239163,11 @@ 52: [ RUN ] SimdMathTest.logSingleAccuracy 52: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.exp2SingleAccuracy -52: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) +52: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 52: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracy -52: [ OK ] SimdMathTest.expSingleAccuracy (2 ms) +52: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 52: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 52: [ RUN ] SimdMathTest.powSingleAccuracy @@ -239188,7 +239196,7 @@ 52: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 52: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 52: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -52: [----------] 56 tests from SimdMathTest (26 ms total) +52: [----------] 56 tests from SimdMathTest (15 ms total) 52: 52: [----------] 1 test from EmptyArrayRefTest 52: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -239340,9 +239348,9 @@ 52: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 288 tests from 22 test suites ran. (28 ms total) +52: [==========] 288 tests from 22 test suites ran. (16 ms total) 52: [ PASSED ] 288 tests. -52/96 Test #52: SimdUnitTests ................................ Passed 0.13 sec +52/96 Test #52: SimdUnitTests ................................ Passed 0.09 sec test 53 Start 53: CompatibilityHelpersTests @@ -239390,7 +239398,7 @@ 53: [----------] Global test environment tear-down 53: [==========] 9 tests from 6 test suites ran. (0 ms total) 53: [ PASSED ] 9 tests. -53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.08 sec +53/96 Test #53: CompatibilityHelpersTests .................... Passed 0.07 sec test 54 Start 54: GmxAnaTest @@ -239431,7 +239439,7 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithAll (395 ms) +54: [ OK ] GmxChiTest.gmxchiWorksWithAll (701 ms) 54: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 54: Analyzing from residue 2 to residue 6 54: 5 residues with dihedrals found @@ -239446,8 +239454,8 @@ 54: Now printing out rotamer occupancies... 54: Now calculating Chi product trajectories... 54: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (198 ms) -54: [----------] 2 tests from GmxChiTest (663 ms total) +54: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (336 ms) +54: [----------] 2 tests from GmxChiTest (1107 ms total) 54: 54: [----------] 10 tests from MindistTest 54: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -239688,7 +239696,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -239712,7 +239720,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (0 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -239735,7 +239743,7 @@ 54: using another file format for your input. 54: 54: Selected 0: 'System' -54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) +54: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (0 ms) 54: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 54: Group 0 ( System) has 6 elements 54: Group 1 ( Water) has 6 elements @@ -239762,9 +239770,9 @@ 54: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (10 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 31 tests from 4 test suites ran. (683 ms total) +54: [==========] 31 tests from 4 test suites ran. (1127 ms total) 54: [ PASSED ] 31 tests. -54/96 Test #54: GmxAnaTest ................................... Passed 0.77 sec +54/96 Test #54: GmxAnaTest ................................... Passed 1.21 sec test 55 Start 55: GmxPreprocessTests @@ -239799,7 +239807,7 @@ 55: center of geometry: 1.733667, 1.477000, 0.905167 55: center of geometry: 1.733667, 1.477000, 0.905167 55: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -55: [----------] 4 tests from GenconfTest (2 ms total) +55: [----------] 4 tests from GenconfTest (3 ms total) 55: 55: [----------] 2 tests from GenionTest 55: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -239849,7 +239857,7 @@ 55: Replacing solvent molecule 155 (atom 465) with CL 55: Replacing solvent molecule 99 (atom 297) with CL 55: -55: Setting the LD random seed to -1696599555 +55: Setting the LD random seed to -202381603 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -239869,7 +239877,7 @@ 55: Will try to add 4 NA ions and 4 CL ions. 55: Select a continuous group of solvent molecules 55: Selected 1: 'Water' -55: [ OK ] GenionTest.HighConcentrationIonPlacement (164 ms) +55: [ OK ] GenionTest.HighConcentrationIonPlacement (161 ms) 55: [ RUN ] GenionTest.NoIonPlacement 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -239901,7 +239909,7 @@ 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 55: No ions to add, will just copy input configuration. -55: Setting the LD random seed to -168871185 +55: Setting the LD random seed to -553656533 55: 55: Generated 331705 of the 331705 non-bonded parameter combinations 55: @@ -239918,8 +239926,8 @@ 55: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] GenionTest.NoIonPlacement (130 ms) -55: [----------] 2 tests from GenionTest (295 ms total) +55: [ OK ] GenionTest.NoIonPlacement (134 ms) +55: [----------] 2 tests from GenionTest (296 ms total) 55: 55: [----------] 1 test from GenRestrTest 55: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -240007,7 +240015,7 @@ 55: 55: There were 2 NOTEs 55: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -55: Setting the LD random seed to -19080197 +55: Setting the LD random seed to -536870921 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240015,7 +240023,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2144771244 +55: Setting gen_seed to -1344053509 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240061,7 +240069,7 @@ 55: 55: 55: There were 3 NOTEs -55: Setting the LD random seed to -1754072689 +55: Setting the LD random seed to -134284226 55: 55: Generated 10 of the 10 non-bonded parameter combinations 55: @@ -240069,7 +240077,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -68225041 +55: Setting gen_seed to 1849160415 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -240088,7 +240096,7 @@ 55: [ OK ] GromppDirectiveTest.NoteOnDihedralNotSumToZero (2 ms) 55: [ RUN ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy 55: [ OK ] GromppDirectiveTest.WarnOnDihedralSumDifferentForFreeEnergy (0 ms) -55: [----------] 3 tests from GromppDirectiveTest (4 ms total) +55: [----------] 3 tests from GromppDirectiveTest (5 ms total) 55: 55: [----------] 6 tests from InsertMoleculesTest 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -240122,7 +240130,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 55: 55: Output configuration contains 8 atoms in 4 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (0 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 55: Initialising inter-atomic distances... 55: @@ -240261,7 +240269,7 @@ 55: Writing generated configuration to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 55: 55: Output configuration contains 632 atoms in 212 residues -55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) +55: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (3 ms) 55: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 55: Initialising inter-atomic distances... 55: @@ -240298,7 +240306,7 @@ 55: 55: Output configuration contains 6 atoms in 3 residues 55: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) -55: [----------] 6 tests from InsertMoleculesTest (5 ms total) +55: [----------] 6 tests from InsertMoleculesTest (7 ms total) 55: 55: [----------] 3 tests from MassRepartitioning 55: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -240453,7 +240461,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsElectricField (1 ms) +55: [ OK ] GetIrTest.AcceptsElectricField (4 ms) 55: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 55: 55: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: @@ -240476,7 +240484,7 @@ 55: For a correct single-point energy evaluation with nsteps = 0, use 55: continuation = yes to avoid constraining the input coordinates. 55: -55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) +55: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 55: [ RUN ] GetIrTest.RejectsImplicitSolventYes 55: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 55: [ RUN ] GetIrTest.AcceptsMimic @@ -240605,7 +240613,7 @@ 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 55: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta 55: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) -55: [----------] 35 tests from GetIrTest (38 ms total) +55: [----------] 35 tests from GetIrTest (44 ms total) 55: 55: [----------] 6 tests from SolvateTest 55: [ RUN ] SolvateTest.cs_box_Works @@ -240827,7 +240835,7 @@ 55: Processing topology 55: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 55: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -55: [ OK ] SolvateTest.update_Topology_Works (43 ms) +55: [ OK ] SolvateTest.update_Topology_Works (56 ms) 55: [ RUN ] SolvateTest.cs_pdb_big_box_Works 55: Reading solvent configuration 55: @@ -240869,7 +240877,7 @@ 55: Number of solvent molecules: 221 55: 55: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) -55: [----------] 6 tests from SolvateTest (78 ms total) +55: [----------] 6 tests from SolvateTest (90 ms total) 55: 55: [----------] 1 test from TopDirTests 55: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -241155,55 +241163,55 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 55: 55: Select a group for output: @@ -241213,7 +241221,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 55: 55: Select a group for output: @@ -241223,7 +241231,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 55: 55: Select a group for output: @@ -241233,7 +241241,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 55: 55: Select a group for output: @@ -241243,7 +241251,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 55: 55: Select a group for output: @@ -241253,7 +241261,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 55: 55: Select a group for output: @@ -241263,7 +241271,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 55: 55: Select a group for output: @@ -241273,7 +241281,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 55: 55: Select a group for output: @@ -241283,7 +241291,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 55: 55: Select a group for output: @@ -241293,7 +241301,7 @@ 55: Read 252 atoms 55: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 55: No velocities found -55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241306,7 +241314,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (6 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241319,7 +241327,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241332,7 +241340,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241345,7 +241353,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241358,7 +241366,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241371,7 +241379,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241384,7 +241392,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241397,7 +241405,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241410,7 +241418,7 @@ 55: box volume : 338.10 (nm^3) 55: shift : 0.212 1.187 3.527 (nm) 55: new center : 4.028 2.819 3.723 (nm) -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241430,7 +241438,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (6 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241450,7 +241458,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241470,7 +241478,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (5 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241490,7 +241498,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241510,7 +241518,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241530,7 +241538,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241550,7 +241558,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241570,7 +241578,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (2 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241590,7 +241598,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241609,7 +241617,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (7 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241628,7 +241636,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (9 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241647,7 +241655,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (32 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241666,7 +241674,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (17 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241685,7 +241693,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (7 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241704,7 +241712,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (0 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241723,7 +241731,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (4 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241742,7 +241750,7 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (3 ms) 55: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 55: Note that major changes are planned in future for editconf, to improve usability and utility. 55: Read 252 atoms @@ -241761,43 +241769,43 @@ 55: WARNING: No boxtype specified - distance condition applied in each dimension. 55: If the molecule rotates the actual distance will be smaller. You might want 55: to use a cubic box instead, or why not try a dodecahedron today? -55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) -55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (57 ms total) +55: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (3 ms) +55: [----------] 45 tests from SinglePeptideFragments/EditconfTest (228 ms total) 55: 55: [----------] 16 tests from CorrectVelocity/MaxwellTest 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 55: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) -55: [----------] 16 tests from CorrectVelocity/MaxwellTest (7 ms total) +55: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) +55: [----------] 16 tests from CorrectVelocity/MaxwellTest (23 ms total) 55: 55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/0 @@ -241825,7 +241833,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 2062544893 +55: Setting the LD random seed to -1275709451 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241833,7 +241841,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -336760897 +55: Setting gen_seed to -792769119 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241849,7 +241857,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/2 (4 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -241871,7 +241879,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1021295327 +55: Setting the LD random seed to -151523395 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241879,7 +241887,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -69607553 +55: Setting gen_seed to -1084919939 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241895,7 +241903,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/3 (4 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -241917,7 +241925,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -344072771 +55: Setting the LD random seed to -671195235 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241925,7 +241933,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -33592451 +55: Setting gen_seed to 1524350846 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241941,7 +241949,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/4 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -241963,7 +241971,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1257110975 +55: Setting the LD random seed to -671121930 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -241971,7 +241979,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to 2009045486 +55: Setting gen_seed to 1441097095 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -241987,7 +241995,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/5 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/6 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/7 @@ -242029,7 +242037,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -824845582 +55: Setting the LD random seed to -1419904580 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242037,7 +242045,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -39127097 +55: Setting gen_seed to 2071690095 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242053,7 +242061,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/16 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 55: Ignoring obsolete mdp entry 'title' 55: Generating 1-4 interactions: fudge = 0.5 @@ -242075,7 +242083,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to -1233971 +55: Setting the LD random seed to -12173347 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242083,7 +242091,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -536872515 +55: Setting gen_seed to -546345133 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242099,7 +242107,7 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/17 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/18 (0 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/19 @@ -242127,7 +242135,7 @@ 55: 55: 55: There were 2 NOTEs -55: Setting the LD random seed to 1589489590 +55: Setting the LD random seed to -1215299617 55: 55: Generated 3 of the 3 non-bonded parameter combinations 55: @@ -242135,7 +242143,7 @@ 55: 55: Excluding 0 bonded neighbours molecule type 'A' 55: -55: Setting gen_seed to -419504260 +55: Setting gen_seed to -537659460 55: 55: Velocities were taken from a Maxwell distribution at 300 K 55: Analysing residue names: @@ -242151,13 +242159,13 @@ 55: Note that mdrun will redetermine rlist based on the actual pair-list setup 55: 55: This run will generate roughly 0 Mb of data -55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (2 ms) +55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/21 (3 ms) 55: [ RUN ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 55: [ OK ] CMAPDefinesAndErrors/GromppDirectiveTest.AcceptValidAndErrorOnInvalidCMAP/22 (0 ms) -55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (16 ms total) +55: [----------] 23 tests from CMAPDefinesAndErrors/GromppDirectiveTest (27 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 260 tests from 16 test suites ran. (508 ms total) +55: [==========] 260 tests from 16 test suites ran. (729 ms total) 55: [ PASSED ] 220 tests. 55: [ SKIPPED ] 40 tests, listed below: 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/GB_1_2_Pol_ @@ -242200,7 +242208,7 @@ 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVbonded_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVrestraint_dl 55: [ SKIPPED ] InteractionFunctionKind/ConvertInteractionsTest.Works/dVtemp_dl -55/96 Test #55: GmxPreprocessTests ........................... Passed 0.60 sec +55/96 Test #55: GmxPreprocessTests ........................... Passed 0.82 sec test 56 Start 56: Pdb2gmx1Test @@ -242289,7 +242297,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242372,7 +242380,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (58 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242451,7 +242459,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (31 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242532,7 +242540,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (27 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242615,7 +242623,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242698,7 +242706,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242784,7 +242792,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242866,7 +242874,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -242950,7 +242958,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243036,7 +243044,7 @@ 56: The Oplsaa force field and the tip3p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243116,7 +243124,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243199,7 +243207,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243278,7 +243286,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243359,7 +243367,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243442,7 +243450,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243525,7 +243533,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243611,7 +243619,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243693,7 +243701,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243777,7 +243785,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243863,7 +243871,7 @@ 56: The Oplsaa force field and the tip4p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -243943,7 +243951,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244026,7 +244034,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244105,7 +244113,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244186,7 +244194,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244269,7 +244277,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244352,7 +244360,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244438,7 +244446,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (52 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244520,7 +244528,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (53 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244604,7 +244612,7 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (32 ms) 56: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 56: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/oplsaa.ff/aminoacids.r2b 56: All occupancies are one @@ -244690,13 +244698,13 @@ 56: The Oplsaa force field and the tip5p water model are used. 56: 56: --------- ETON ESAELP ------------ -56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) -56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (698 ms total) +56: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (81 ms) +56: [----------] 30 tests from Oplsaa/Pdb2gmxTest (977 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 30 tests from 1 test suite ran. (698 ms total) +56: [==========] 30 tests from 1 test suite ran. (977 ms total) 56: [ PASSED ] 30 tests. -56/96 Test #56: Pdb2gmx1Test ................................. Passed 0.77 sec +56/96 Test #56: Pdb2gmx1Test ................................. Passed 1.07 sec test 57 Start 57: Pdb2gmx2Test @@ -244921,7 +244929,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (42 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245140,7 +245148,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (35 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245355,7 +245363,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245572,7 +245580,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -245791,7 +245799,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246010,7 +246018,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246232,7 +246240,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246450,7 +246458,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246670,7 +246678,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -246892,7 +246900,7 @@ 57: The Gromos43a1 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (63 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247108,7 +247116,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (47 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247327,7 +247335,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (37 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247542,7 +247550,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247759,7 +247767,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (30 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -247978,7 +247986,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (74 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248197,7 +248205,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248419,7 +248427,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (49 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248637,7 +248645,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (27 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -248857,7 +248865,7 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 57: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos43a1.ff/aminoacids.r2b 57: All occupancies are one @@ -249079,8 +249087,8 @@ 57: The Gromos43a1 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) -57: [----------] 20 tests from G43a1/Pdb2gmxTest (464 ms total) +57: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +57: [----------] 20 tests from G43a1/Pdb2gmxTest (701 ms total) 57: 57: [----------] 20 tests from G53a6/Pdb2gmxTest 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -249308,7 +249316,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249537,7 +249545,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249762,7 +249770,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -249989,7 +249997,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250218,7 +250226,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250447,7 +250455,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250679,7 +250687,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -250907,7 +250915,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251137,7 +251145,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251369,7 +251377,7 @@ 57: The Gromos53a6 force field and the spc water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251595,7 +251603,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -251824,7 +251832,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252049,7 +252057,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252276,7 +252284,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252505,7 +252513,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -252966,7 +252974,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253194,7 +253202,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253424,7 +253432,7 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 57: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 57: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/gromos53a6.ff/aminoacids.r2b 57: All occupancies are one @@ -253656,13 +253664,13 @@ 57: The Gromos53a6 force field and the spce water model are used. 57: 57: --------- ETON ESAELP ------------ -57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) -57: [----------] 20 tests from G53a6/Pdb2gmxTest (500 ms total) +57: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +57: [----------] 20 tests from G53a6/Pdb2gmxTest (533 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 40 tests from 2 test suites ran. (965 ms total) +57: [==========] 40 tests from 2 test suites ran. (1235 ms total) 57: [ PASSED ] 40 tests. -57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.03 sec +57/96 Test #57: Pdb2gmx2Test ................................. Passed 1.31 sec test 58 Start 58: Pdb2gmx3Test @@ -254323,7 +254331,7 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 58: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/amber99sb-ildn.ff/dna.r2b @@ -254608,8 +254616,8 @@ 58: The Amber99sb-ildn force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (62 ms) -58: [----------] 10 tests from Amber/Pdb2gmxTest (310 ms total) +58: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (60 ms) +58: [----------] 10 tests from Amber/Pdb2gmxTest (308 ms total) 58: 58: [----------] 1 test from AmberTip4p/Pdb2gmxTest 58: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -255186,7 +255194,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255273,7 +255281,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (9 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255374,7 +255382,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255478,7 +255486,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255578,7 +255586,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255680,7 +255688,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255784,7 +255792,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) +58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (59 ms) 58: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -255875,7 +255883,7 @@ 58: 58: --------- ETON ESAELP ------------ 58: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) -58: [----------] 12 tests from Charmm/Pdb2gmxTest (295 ms total) +58: [----------] 12 tests from Charmm/Pdb2gmxTest (308 ms total) 58: 58: [----------] 8 tests from ChainSep/Pdb2gmxTest 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -255989,7 +255997,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256295,7 +256303,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256607,7 +256615,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256845,7 +256853,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -256951,7 +256959,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (54 ms) 58: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257102,8 +257110,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (16 ms) -58: [----------] 8 tests from ChainSep/Pdb2gmxTest (152 ms total) +58: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (28 ms) +58: [----------] 8 tests from ChainSep/Pdb2gmxTest (199 ms total) 58: 58: [----------] 4 tests from ChainChanges/Pdb2gmxTest 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -257247,7 +257255,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (17 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257389,7 +257397,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257531,7 +257539,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (14 ms) 58: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -257673,8 +257681,8 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (12 ms) -58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (49 ms total) +58: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +58: [----------] 4 tests from ChainChanges/Pdb2gmxTest (60 ms total) 58: 58: [----------] 4 tests from Cyclic/Pdb2gmxTest 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -257931,7 +257939,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (174 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (170 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258198,7 +258206,7 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (268 ms) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (311 ms) 58: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/aminoacids.r2b 58: Opening force field file /build/reproducible-path/gromacs-2025.2/share/top/charmm27.ff/rna.r2b @@ -258285,13 +258293,13 @@ 58: The Charmm27 force field and the tip3p water model are used. 58: 58: --------- ETON ESAELP ------------ -58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (46 ms) -58: [----------] 4 tests from Cyclic/Pdb2gmxTest (536 ms total) +58: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (47 ms) +58: [----------] 4 tests from Cyclic/Pdb2gmxTest (576 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 39 tests from 6 test suites ran. (1355 ms total) +58: [==========] 39 tests from 6 test suites ran. (1463 ms total) 58: [ PASSED ] 39 tests. -58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.43 sec +58/96 Test #58: Pdb2gmx3Test ................................. Passed 1.54 sec test 59 Start 59: CorrelationsTest @@ -258304,23 +258312,23 @@ 59: [ RUN ] AutocorrTest.EacNormal 59: [ OK ] AutocorrTest.EacNormal (13 ms) 59: [ RUN ] AutocorrTest.EacNoNormalize -59: [ OK ] AutocorrTest.EacNoNormalize (9 ms) +59: [ OK ] AutocorrTest.EacNoNormalize (10 ms) 59: [ RUN ] AutocorrTest.EacCos -59: [ OK ] AutocorrTest.EacCos (21 ms) +59: [ OK ] AutocorrTest.EacCos (20 ms) 59: [ RUN ] AutocorrTest.EacVector -59: [ OK ] AutocorrTest.EacVector (31 ms) +59: [ OK ] AutocorrTest.EacVector (30 ms) 59: [ RUN ] AutocorrTest.EacRcross 59: [ OK ] AutocorrTest.EacRcross (1 ms) 59: [ RUN ] AutocorrTest.EacP0 -59: [ OK ] AutocorrTest.EacP0 (32 ms) +59: [ OK ] AutocorrTest.EacP0 (36 ms) 59: [ RUN ] AutocorrTest.EacP1 59: [ OK ] AutocorrTest.EacP1 (30 ms) 59: [ RUN ] AutocorrTest.EacP2 -59: [ OK ] AutocorrTest.EacP2 (63 ms) +59: [ OK ] AutocorrTest.EacP2 (62 ms) 59: [ RUN ] AutocorrTest.EacP3 59: [ OK ] AutocorrTest.EacP3 (6 ms) 59: [ RUN ] AutocorrTest.EacP4 -59: [ OK ] AutocorrTest.EacP4 (33 ms) +59: [ OK ] AutocorrTest.EacP4 (30 ms) 59: [----------] 10 tests from AutocorrTest (245 ms total) 59: 59: [----------] 10 tests from ExpfitTest @@ -258329,22 +258337,22 @@ 59: [ RUN ] ExpfitTest.EffnEXP2 59: [ OK ] ExpfitTest.EffnEXP2 (1 ms) 59: [ RUN ] ExpfitTest.EffnEXPEXP -59: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +59: [ OK ] ExpfitTest.EffnEXPEXP (2 ms) 59: [ RUN ] ExpfitTest.EffnEXP5 59: [ OK ] ExpfitTest.EffnEXP5 (5 ms) 59: [ RUN ] ExpfitTest.EffnEXP7 59: [ OK ] ExpfitTest.EffnEXP7 (4 ms) 59: [ RUN ] ExpfitTest.EffnEXP9 -59: [ OK ] ExpfitTest.EffnEXP9 (17 ms) +59: [ OK ] ExpfitTest.EffnEXP9 (19 ms) 59: [ RUN ] ExpfitTest.EffnERF 59: [ OK ] ExpfitTest.EffnERF (2 ms) 59: [ RUN ] ExpfitTest.EffnERREST -59: [ OK ] ExpfitTest.EffnERREST (2 ms) +59: [ OK ] ExpfitTest.EffnERREST (3 ms) 59: [ RUN ] ExpfitTest.EffnVAC -59: [ OK ] ExpfitTest.EffnVAC (6 ms) +59: [ OK ] ExpfitTest.EffnVAC (7 ms) 59: [ RUN ] ExpfitTest.EffnPRES -59: [ OK ] ExpfitTest.EffnPRES (11 ms) -59: [----------] 10 tests from ExpfitTest (54 ms total) +59: [ OK ] ExpfitTest.EffnPRES (13 ms) +59: [----------] 10 tests from ExpfitTest (59 ms total) 59: 59: [----------] 1 test from ManyAutocorrelationTest 59: [ RUN ] ManyAutocorrelationTest.Empty @@ -258352,7 +258360,7 @@ 59: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 21 tests from 3 test suites ran. (306 ms total) +59: [==========] 21 tests from 3 test suites ran. (311 ms total) 59: [ PASSED ] 21 tests. 59/96 Test #59: CorrelationsTest ............................. Passed 0.40 sec test 60 @@ -258544,7 +258552,7 @@ 60: [----------] 3 tests from LifetimeModuleTest (0 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 69 tests from 14 test suites ran. (16 ms total) +60: [==========] 69 tests from 14 test suites ran. (17 ms total) 60: [ PASSED ] 69 tests. 60/96 Test #60: AnalysisDataUnitTests ........................ Passed 0.10 sec test 61 @@ -258567,8 +258575,8 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (1 ms) -61: [----------] 1 test from OutputSelectorDeathTest (1 ms total) +61: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +61: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 61: 61: [----------] 5 tests from TrajectoryFrameWriterTest 61: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -258631,7 +258639,7 @@ 61: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 61: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 61: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -61: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) +61: [----------] 5 tests from TrajectoryFrameWriterTest (7 ms total) 61: 61: [----------] 5 tests from OutputAdapterContainer 61: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -258729,7 +258737,7 @@ 61: using another file format for your input. 61: 61: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) -61: [----------] 5 tests from SetAtomsTest (5 ms total) +61: [----------] 5 tests from SetAtomsTest (7 ms total) 61: 61: [----------] 2 tests from SetBothTimeTest 61: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -258823,7 +258831,7 @@ 61: using another file format for your input. 61: 61: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) -61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) +61: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (8 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 61: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -258862,7 +258870,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) -61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) +61: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (4 ms total) 61: 61: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 61: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -258895,7 +258903,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -258917,7 +258925,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -258939,7 +258947,7 @@ 61: be removed in a future GROMACS version. Please, consider 61: using another file format for your input. 61: -61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) +61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 61: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 61: 61: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -258962,7 +258970,7 @@ 61: using another file format for your input. 61: 61: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) -61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) +61: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (12 ms total) 61: 61: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 61: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -259140,9 +259148,9 @@ 61: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 67 tests from 20 test suites ran. (46 ms total) +61: [==========] 67 tests from 20 test suites ran. (57 ms total) 61: [ PASSED ] 67 tests. -61/96 Test #61: CoordinateIOTests ............................ Passed 0.13 sec +61/96 Test #61: CoordinateIOTests ............................ Passed 0.15 sec test 62 Start 62: TrajectoryAnalysisUnitTests @@ -259297,7 +259305,7 @@ 62: using another file format for your input. 62: 62: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) -62: [----------] 11 tests from AngleModuleTest (16 ms total) +62: [----------] 11 tests from AngleModuleTest (14 ms total) 62: 62: [----------] 5 tests from ClustsizeTest 62: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -259335,7 +259343,7 @@ 62: Total number of atoms in clusters = 8 62: cmid: 1, cmax: 6, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) +62: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (0 ms) 62: [ RUN ] ClustsizeTest.MolCSize 62: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259344,8 +259352,8 @@ 62: Total number of atoms in clusters = 8 62: cmid: 2, cmax: 4, max_size: 2 62: 50%100%cmid: 2, cmax: 6, max_size: 2 -62: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) -62: [----------] 5 tests from ClustsizeTest (5 ms total) +62: 50%100%[ OK ] ClustsizeTest.MolCSize (0 ms) +62: [----------] 5 tests from ClustsizeTest (4 ms total) 62: 62: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 62: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -259388,13 +259396,13 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) +62: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 62: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) +62: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) 62: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -259409,7 +259417,7 @@ 62: Reading frame 1 time 0.000 Last frame 1 time 0.000 62: Analyzed 2 frames, last time 0.000 62: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -62: [----------] 4 tests from ConvertTrjModuleTest (15 ms total) +62: [----------] 4 tests from ConvertTrjModuleTest (12 ms total) 62: 62: [----------] 6 tests from DistanceModuleTest 62: [ RUN ] DistanceModuleTest.ComputesDistances @@ -259428,7 +259436,7 @@ 62: Number of samples: 5 62: Average distance: 1.43246 nm 62: Standard deviation: 0.96700 nm -62: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) +62: [ OK ] DistanceModuleTest.ComputesDistances (2 ms) 62: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 62: Analyzed topology coordinates 62: @@ -259483,7 +259491,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (4 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 62: Analyzed topology coordinates 62: @@ -259500,7 +259508,7 @@ 62: Number of samples: 2 62: Average distance: 1.00000 nm 62: Standard deviation: 0.00000 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (4 ms) 62: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 62: Analyzed topology coordinates 62: @@ -259517,8 +259525,8 @@ 62: Number of samples: 10 62: Average distance: 1.82913 nm 62: Standard deviation: 0.78478 nm -62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) -62: [----------] 6 tests from DistanceModuleTest (18 ms total) +62: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (4 ms) +62: [----------] 6 tests from DistanceModuleTest (19 ms total) 62: 62: [----------] 2 tests from ExtractClusterModuleTest 62: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -259526,13 +259534,13 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 -62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) +62: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 62: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 62: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 62: Analyzed 26 frames, last time 0.050 62: There are 8 clusters containing 26 structures, highest framenr is 25 62: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) -62: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) +62: [----------] 2 tests from ExtractClusterModuleTest (3 ms total) 62: 62: [----------] 2 tests from FreeVolumeModuleTest 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -259601,7 +259609,7 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 62: Fractional free volume 0.194 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (42 ms) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (43 ms) 62: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -259658,8 +259666,8 @@ 62: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 62: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 62: Fractional free volume 0.200 +/- 0.000 -62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (40 ms) -62: [----------] 2 tests from FreeVolumeModuleTest (83 ms total) +62: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (44 ms) +62: [----------] 2 tests from FreeVolumeModuleTest (87 ms total) 62: 62: [----------] 13 tests from MsdModuleTest 62: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -259757,7 +259765,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -302261761 +62: Setting the LD random seed to -1699747870 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259786,7 +259794,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.multipleGroupsWork (13 ms) +62: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) 62: [ RUN ] MsdModuleTest.subPicosecondTrajectoryWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_subPicosecondTrajectoryWorks.mdp]: @@ -259826,7 +259834,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 0.200 Reading frame 3 time 0.300 Reading frame 4 time 0.400 Reading frame 5 time 0.500 Reading frame 6 time 0.600 Reading frame 7 time 0.700 Reading frame 8 time 0.800 Reading frame 9 time 0.900 Reading frame 10 time 1.000 Reading frame 11 time 1.100 Reading frame 12 time 1.200 Reading frame 13 time 1.300 Reading frame 14 time 1.400 Reading frame 15 time 1.500 Reading frame 16 time 1.600 Reading frame 17 time 1.700 Reading frame 18 time 1.800 Reading frame 19 time 1.900 Reading frame 20 time 2.000 Last frame 20 time 2.000 62: Analyzed 21 frames, last time 2.000 -62: Setting the LD random seed to -101474315 +62: Setting the LD random seed to 2138435261 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259855,7 +259863,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (13 ms) +62: [ OK ] MsdModuleTest.subPicosecondTrajectoryWorks (14 ms) 62: [ RUN ] MsdModuleTest.trestartLessThanDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.mdp]: @@ -259891,7 +259899,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartLessThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -71316995 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to -1638421 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259958,7 +259966,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -277349395 +62: Setting the LD random seed to -57165850 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -259987,7 +259995,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.trestartGreaterThanDt (12 ms) +62: [ OK ] MsdModuleTest.trestartGreaterThanDt (13 ms) 62: [ RUN ] MsdModuleTest.trestartGreaterThanDtAndNotAMultipleOfDt 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.mdp]: @@ -260023,7 +260031,7 @@ 62: There were 5 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDtAndNotAMultipleOfDt.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 1602215447 +62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Setting the LD random seed to 2147380189 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260090,7 +260098,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -13108755 +62: Setting the LD random seed to -3952673 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260119,7 +260127,7 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.molTest (12 ms) +62: [ OK ] MsdModuleTest.molTest (13 ms) 62: [ RUN ] MsdModuleTest.beginFit 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -260159,7 +260167,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 2138962940 +62: Setting the LD random seed to -38013009 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260228,7 +260236,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to -3721 +62: Setting the LD random seed to -268633233 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260300,7 +260308,7 @@ 62: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 62: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 62: Analyzed 21 frames, last time 40.000 -62: Setting the LD random seed to 1037041647 +62: Setting the LD random seed to 2076180345 62: 62: Generated 2145 of the 2145 non-bonded parameter combinations 62: @@ -260329,8 +260337,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (12 ms) -62: [----------] 13 tests from MsdModuleTest (115 ms total) +62: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (13 ms) +62: [----------] 13 tests from MsdModuleTest (125 ms total) 62: 62: [----------] 9 tests from PairDistanceModuleTest 62: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -260436,7 +260444,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (0 ms) +62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 62: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 62: Analyzed topology coordinates 62: @@ -260450,7 +260458,7 @@ 62: using another file format for your input. 62: 62: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) -62: [----------] 9 tests from PairDistanceModuleTest (9 ms total) +62: [----------] 9 tests from PairDistanceModuleTest (12 ms total) 62: 62: [----------] 5 tests from RdfModuleTest 62: [ RUN ] RdfModuleTest.BasicTest @@ -260465,12 +260473,12 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.BasicTest (9 ms) +62: [ OK ] RdfModuleTest.BasicTest (11 ms) 62: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 62: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: Analyzed 1 frames, last time 0.000 -62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (8 ms) +62: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 62: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 62: Analyzed topology coordinates 62: @@ -260483,7 +260491,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (9 ms) +62: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 62: [ RUN ] RdfModuleTest.CalculatesSurf 62: Analyzed topology coordinates 62: @@ -260509,8 +260517,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] RdfModuleTest.CalculatesXY (11 ms) -62: [----------] 5 tests from RdfModuleTest (43 ms total) +62: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +62: [----------] 5 tests from RdfModuleTest (52 ms total) 62: 62: [----------] 5 tests from SasaModuleTest 62: [ RUN ] SasaModuleTest.BasicTest @@ -260556,7 +260564,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.BasicTest (5 ms) +62: [ OK ] SasaModuleTest.BasicTest (6 ms) 62: [ RUN ] SasaModuleTest.HandlesSelectedResidues 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -260600,7 +260608,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesSelectedResidues (2 ms) +62: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 62: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -260644,7 +260652,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) +62: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -260688,7 +260696,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) +62: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) 62: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 62: 62: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -260732,8 +260740,8 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Analyzed topology coordinates -62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) -62: [----------] 5 tests from SasaModuleTest (17 ms total) +62: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +62: [----------] 5 tests from SasaModuleTest (22 ms total) 62: 62: [----------] 8 tests from SelectModuleTest 62: [ RUN ] SelectModuleTest.BasicTest @@ -260750,7 +260758,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.BasicTest (1 ms) +62: [ OK ] SelectModuleTest.BasicTest (2 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -260765,7 +260773,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (2 ms) 62: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -260780,7 +260788,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) +62: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (2 ms) 62: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 62: Reading frames from gro file 'Test system', 15 atoms. 62: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -260823,7 +260831,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.NormalizesSizes (0 ms) +62: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 62: [ RUN ] SelectModuleTest.WritesResidueNumbers 62: Analyzed topology coordinates 62: @@ -260836,7 +260844,7 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.WritesResidueNumbers (0 ms) +62: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 62: [ RUN ] SelectModuleTest.WritesResidueIndices 62: Analyzed topology coordinates 62: @@ -260849,8 +260857,8 @@ 62: be removed in a future GROMACS version. Please, consider 62: using another file format for your input. 62: -62: [ OK ] SelectModuleTest.WritesResidueIndices (0 ms) -62: [----------] 8 tests from SelectModuleTest (10 ms total) +62: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +62: [----------] 8 tests from SelectModuleTest (14 ms total) 62: 62: [----------] 10 tests from SurfaceAreaTest 62: [ RUN ] SurfaceAreaTest.ComputesSinglePoint @@ -260873,7 +260881,7 @@ 62: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 62: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC 62: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) -62: [----------] 10 tests from SurfaceAreaTest (4 ms total) +62: [----------] 10 tests from SurfaceAreaTest (5 ms total) 62: 62: [----------] 4 tests from TopologyInformation 62: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -260935,7 +260943,7 @@ 62: There were 4 NOTEs 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -62: Setting the LD random seed to -570533063 +62: Setting the LD random seed to -751045189 62: 62: Generated 330891 of the 330891 non-bonded parameter combinations 62: @@ -260949,8 +260957,8 @@ 62: Analysing Protein... 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (153 ms) -62: [----------] 4 tests from TopologyInformation (154 ms total) +62: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (164 ms) +62: [----------] 4 tests from TopologyInformation (166 ms total) 62: 62: [----------] 4 tests from TrajectoryModuleTest 62: [ RUN ] TrajectoryModuleTest.BasicTest @@ -261066,7 +261074,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/0 (15 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261132,7 +261140,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/2 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/3 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261165,7 +261173,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/3 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/4 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261231,7 +261239,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/5 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/6 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261297,7 +261305,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/7 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/8 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261330,7 +261338,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/8 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/9 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261363,7 +261371,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/9 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/10 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261396,7 +261404,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/10 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/11 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261429,7 +261437,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/11 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/12 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261462,7 +261470,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/12 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/13 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261561,7 +261569,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/15 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/16 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261594,7 +261602,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/16 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/17 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261627,7 +261635,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/17 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/18 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261660,7 +261668,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/18 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/19 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261693,7 +261701,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/19 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/20 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261726,7 +261734,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/20 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/21 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261759,7 +261767,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/21 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/22 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261792,7 +261800,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/22 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/23 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -261858,7 +261866,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/24 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/25 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262023,7 +262031,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/29 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/30 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262089,7 +262097,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/31 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/32 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262188,7 +262196,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/34 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/35 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262254,7 +262262,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/36 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/37 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262287,7 +262295,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/37 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/38 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262452,7 +262460,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/42 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/43 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262485,7 +262493,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/43 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/44 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262518,7 +262526,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (13 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/44 (12 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/45 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262551,7 +262559,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/45 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/46 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262815,7 +262823,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/53 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/54 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -262881,7 +262889,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/55 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/56 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263046,7 +263054,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/60 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/61 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263112,7 +263120,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/62 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/63 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 2092 atoms 62: Last frame 0 time 0.000 @@ -263145,7 +263153,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (12 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/63 (11 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/64 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263178,7 +263186,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/64 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/65 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263211,7 +263219,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/65 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/66 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263244,7 +263252,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/66 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/67 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263310,7 +263318,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/68 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/69 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263343,7 +263351,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/69 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/70 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263376,7 +263384,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/70 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/71 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263442,7 +263450,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/72 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/73 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263475,7 +263483,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/73 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/74 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263508,7 +263516,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/74 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/75 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263574,7 +263582,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/76 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/77 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263607,7 +263615,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/77 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/78 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263640,7 +263648,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/78 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/79 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263673,7 +263681,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/79 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/80 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263739,7 +263747,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/81 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/82 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263772,7 +263780,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/82 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/83 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263805,7 +263813,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/83 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/84 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263838,7 +263846,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/84 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/85 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263871,7 +263879,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/85 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/86 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263904,7 +263912,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/86 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/87 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -263937,7 +263945,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/87 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/88 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264003,7 +264011,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/89 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/90 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264036,7 +264044,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/90 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/91 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264069,7 +264077,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/91 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/92 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264102,7 +264110,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/92 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/93 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264135,7 +264143,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/93 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/94 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264201,7 +264209,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/95 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/96 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264234,7 +264242,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/96 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/97 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264300,7 +264308,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/98 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/99 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264399,7 +264407,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/101 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/102 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264432,7 +264440,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/102 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/103 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264465,7 +264473,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/103 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/104 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264564,7 +264572,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/106 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/107 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264597,7 +264605,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/107 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/108 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264630,7 +264638,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/108 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/109 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264696,7 +264704,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/110 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/111 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264762,7 +264770,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/112 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/113 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264795,7 +264803,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/113 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/114 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264927,7 +264935,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/117 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/118 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -264960,7 +264968,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/118 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/119 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265026,7 +265034,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/120 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/121 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265059,7 +265067,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/121 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/122 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265092,7 +265100,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/122 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/123 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265125,7 +265133,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/123 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/124 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265158,7 +265166,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/124 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/125 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265191,7 +265199,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/125 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/126 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265224,7 +265232,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/126 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/127 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 62: Last frame 0 time 0.000 @@ -265257,7 +265265,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (11 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/127 (10 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/128 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265290,7 +265298,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/128 (16 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/129 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265389,7 +265397,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/131 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/132 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265455,7 +265463,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/133 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/134 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265488,7 +265496,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/134 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/135 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265521,7 +265529,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/135 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/136 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265554,7 +265562,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/136 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/137 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265587,7 +265595,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/137 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/138 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265620,7 +265628,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/138 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/139 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265653,7 +265661,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/139 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/140 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265686,7 +265694,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/140 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/141 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265719,7 +265727,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/141 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/142 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265752,7 +265760,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/142 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/143 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265785,7 +265793,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/143 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/144 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265818,7 +265826,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/144 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/145 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265851,7 +265859,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/145 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/146 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265884,7 +265892,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/146 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/147 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265917,7 +265925,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/147 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/148 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265950,7 +265958,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/148 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/149 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -265983,7 +265991,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/149 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/150 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266016,7 +266024,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/150 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/151 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266049,7 +266057,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/151 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/152 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266082,7 +266090,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/152 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/153 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266115,7 +266123,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/153 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/154 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266148,7 +266156,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/154 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/155 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266181,7 +266189,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/155 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/156 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266214,7 +266222,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/156 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/157 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266247,7 +266255,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/157 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/158 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266280,7 +266288,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/158 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/159 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266313,7 +266321,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/159 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/160 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266346,7 +266354,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/160 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/161 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266379,7 +266387,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/161 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/162 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266412,7 +266420,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/162 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/163 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266445,7 +266453,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/163 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/164 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266478,7 +266486,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/164 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/165 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266511,7 +266519,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/165 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/166 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266544,7 +266552,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/166 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/167 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266577,7 +266585,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/167 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/168 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266610,7 +266618,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/168 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/169 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266643,7 +266651,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/169 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/170 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266676,7 +266684,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/170 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/171 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266709,7 +266717,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/171 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/172 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266742,7 +266750,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/172 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/173 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266775,7 +266783,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/173 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/174 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266808,7 +266816,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/174 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/175 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266841,7 +266849,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/175 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/176 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266874,7 +266882,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/176 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/177 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266907,7 +266915,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/177 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/178 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266940,7 +266948,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/178 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/179 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -266973,7 +266981,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/179 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/180 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267006,7 +267014,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/180 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/181 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267039,7 +267047,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/181 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/182 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267072,7 +267080,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/182 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/183 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267105,7 +267113,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/183 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/184 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267138,7 +267146,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/184 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/185 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267171,7 +267179,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/185 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/186 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267204,7 +267212,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/186 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/187 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267237,7 +267245,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/187 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/188 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267336,7 +267344,7 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (9 ms) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/190 (8 ms) 62: [ RUN ] MoleculeTests/DsspModuleTest.Works/191 62: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 62: Last frame 0 time 500.000 @@ -267369,8 +267377,8 @@ 62: DOI: 10.1021/acs.jcim.3c01344 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (9 ms) -62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2164 ms total) +62: [ OK ] MoleculeTests/DsspModuleTest.Works/191 (8 ms) +62: [----------] 192 tests from MoleculeTests/DsspModuleTest (2038 ms total) 62: 62: [----------] 3 tests from GyrateTests/GyrateModuleTest 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -267378,7 +267386,7 @@ 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 -62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) +62: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (8 ms) 62: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267391,7 +267399,7 @@ 62: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 62: Analyzed 2 frames, last time 10.000 62: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (4 ms) -62: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) +62: [----------] 3 tests from GyrateTests/GyrateModuleTest (17 ms total) 62: 62: [----------] 96 tests from HBondTests/HbondModuleTest 62: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -267411,7 +267419,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/0 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/1 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267429,7 +267437,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/1 (10 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/2 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267447,7 +267455,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/2 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/2 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/3 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267465,7 +267473,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/3 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/3 (9 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/4 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267483,7 +267491,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/4 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/4 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/5 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267501,7 +267509,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/5 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/5 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/6 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267519,7 +267527,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/6 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/6 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/7 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267537,7 +267545,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/7 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/7 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/8 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267555,7 +267563,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/8 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/8 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/9 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267591,7 +267599,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/10 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/10 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/11 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267609,7 +267617,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/11 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/11 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/12 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267663,7 +267671,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/14 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/14 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/15 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267681,7 +267689,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/15 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/15 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/16 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267735,7 +267743,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/18 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/18 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/19 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267753,7 +267761,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/19 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/19 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/20 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267771,7 +267779,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/20 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/20 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/21 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267807,7 +267815,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/22 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/22 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/23 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267825,7 +267833,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/23 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/23 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/24 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267843,7 +267851,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/24 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/24 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/25 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267861,7 +267869,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/25 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/25 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/26 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267879,7 +267887,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/26 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/26 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/27 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267897,7 +267905,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/27 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/27 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/28 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267915,7 +267923,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/28 (7 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/28 (8 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/29 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267951,7 +267959,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/30 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/30 (7 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/31 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267969,7 +267977,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/31 (6 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/31 (14 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/32 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -267988,7 +267996,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/32 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/32 (82 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/33 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268007,7 +268015,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/33 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/33 (54 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/34 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268026,7 +268034,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/34 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/34 (62 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/35 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268045,7 +268053,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/35 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/35 (78 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/36 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268064,7 +268072,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/36 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/36 (57 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/37 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268083,7 +268091,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/37 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/37 (47 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/38 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268102,7 +268110,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/38 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/38 (42 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/39 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268121,7 +268129,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/39 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/39 (84 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/40 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268140,7 +268148,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/40 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/40 (78 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/41 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268159,7 +268167,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/41 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/41 (77 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/42 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268178,7 +268186,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/42 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/42 (58 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/43 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268197,7 +268205,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/43 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/43 (46 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/44 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268216,7 +268224,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/44 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/44 (47 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/45 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268235,7 +268243,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/45 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/45 (50 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/46 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268254,7 +268262,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/46 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/46 (48 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/47 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268273,7 +268281,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/47 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/47 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/48 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268293,7 +268301,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/48 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/48 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/49 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268313,7 +268321,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/49 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/49 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/50 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268333,7 +268341,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/50 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/50 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/51 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268353,7 +268361,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/51 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/51 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/52 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268393,7 +268401,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/53 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/53 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/54 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268413,7 +268421,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/54 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/54 (47 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/55 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268433,7 +268441,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/55 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/55 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/56 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268453,7 +268461,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/56 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/56 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/57 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268473,7 +268481,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/57 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/57 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/58 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268493,7 +268501,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/58 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/58 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/59 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268513,7 +268521,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/59 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/59 (58 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/60 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268533,7 +268541,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/60 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/60 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/61 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268553,7 +268561,7 @@ 62: -------- -------- --- Thank You --- -------- -------- 62: 62: Merging hbonds with Acceptor and Donor swapped -62: [ OK ] HBondTests/HbondModuleTest.Works/61 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/61 (44 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/62 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268611,7 +268619,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/64 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/64 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/65 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268647,7 +268655,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/66 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/66 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/67 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268701,7 +268709,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/69 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/69 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/70 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268719,7 +268727,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/70 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/70 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/71 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268755,7 +268763,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/72 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/72 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/73 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268773,7 +268781,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/73 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/73 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/74 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268809,7 +268817,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/75 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/75 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/76 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268827,7 +268835,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/76 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/76 (57 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/77 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268881,7 +268889,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/79 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/79 (45 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/80 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268899,7 +268907,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/80 (36 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/80 (37 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/81 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268935,7 +268943,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/82 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/82 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/83 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268953,7 +268961,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/83 (35 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/83 (36 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/84 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268971,7 +268979,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/84 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/84 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/85 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -268989,7 +268997,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/85 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/85 (41 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/86 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269007,7 +269015,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/86 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/86 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/87 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269025,7 +269033,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/87 (37 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/87 (38 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/88 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269043,7 +269051,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/88 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/88 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/89 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269061,7 +269069,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/89 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/89 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/90 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269079,7 +269087,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/90 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/90 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/91 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269097,7 +269105,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/91 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/91 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/92 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269115,7 +269123,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/92 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/92 (40 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/93 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269133,7 +269141,7 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/93 (38 ms) +62: [ OK ] HBondTests/HbondModuleTest.Works/93 (39 ms) 62: [ RUN ] HBondTests/HbondModuleTest.Works/94 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 62: Reading file /build/reproducible-path/gromacs-2025.2/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -269169,8 +269177,8 @@ 62: DOI: 10.1021/acs.jcim.3c02087 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] HBondTests/HbondModuleTest.Works/95 (38 ms) -62: [----------] 96 tests from HBondTests/HbondModuleTest (2973 ms total) +62: [ OK ] HBondTests/HbondModuleTest.Works/95 (40 ms) +62: [----------] 96 tests from HBondTests/HbondModuleTest (3492 ms total) 62: 62: [----------] 4 tests from MoleculeTests/ScatteringModule 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -269196,7 +269204,7 @@ 62: DOI: 10.1134/S1027451013060372 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (6 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269228,7 +269236,7 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (158 ms) +62: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (160 ms) 62: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 62: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 62: Last frame 0 time 0.000 @@ -269284,13 +269292,13 @@ 62: DOI: 10.1107/S0567739468000550 62: -------- -------- --- Thank You --- -------- -------- 62: -62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (37 ms) -62: [----------] 4 tests from MoleculeTests/ScatteringModule (208 ms total) +62: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (38 ms) +62: [----------] 4 tests from MoleculeTests/ScatteringModule (212 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 393 tests from 21 test suites ran. (5866 ms total) +62: [==========] 393 tests from 21 test suites ran. (6312 ms total) 62: [ PASSED ] 393 tests. -62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 5.96 sec +62/96 Test #62: TrajectoryAnalysisUnitTests .................. Passed 6.40 sec test 63 Start 63: EnergyAnalysisUnitTests @@ -269315,8 +269323,8 @@ 63: 63: 63: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -63: [ OK ] DhdlTest.ExtractDhdl (5 ms) -63: [----------] 1 test from DhdlTest (6 ms total) +63: [ OK ] DhdlTest.ExtractDhdl (4 ms) +63: [----------] 1 test from DhdlTest (5 ms total) 63: 63: [----------] 1 test from OriresTest 63: [ RUN ] OriresTest.ExtractOrires @@ -269327,8 +269335,8 @@ 63: End your selection with 0 63: Selecting all 7 orientation restraints 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -63: [ OK ] OriresTest.ExtractOrires (7 ms) -63: [----------] 1 test from OriresTest (7 ms total) +63: [ OK ] OriresTest.ExtractOrires (6 ms) +63: [----------] 1 test from OriresTest (6 ms total) 63: 63: [----------] 5 tests from EnergyTest 63: [ RUN ] EnergyTest.ExtractEnergy @@ -269474,7 +269482,7 @@ 63: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 63: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) 63: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) -63: [----------] 5 tests from EnergyTest (6 ms total) +63: [----------] 5 tests from EnergyTest (5 ms total) 63: 63: [----------] 3 tests from ViscosityTest 63: [ RUN ] ViscosityTest.EinsteinViscosity @@ -269500,7 +269508,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosity (27 ms) +63: [ OK ] ViscosityTest.EinsteinViscosity (24 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -269524,7 +269532,7 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (21 ms) +63: [ OK ] ViscosityTest.EinsteinViscosityIntegral (18 ms) 63: [ RUN ] ViscosityTest.EinsteinViscosityDefaultArguments 63: Opened /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -269548,13 +269556,13 @@ 63: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 63: 63: Computing shear viscosity using the Einstein relation with 6 start points separated by 0.2 ps -63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (26 ms) -63: [----------] 3 tests from ViscosityTest (75 ms total) +63: [ OK ] ViscosityTest.EinsteinViscosityDefaultArguments (20 ms) +63: [----------] 3 tests from ViscosityTest (63 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (94 ms total) +63: [==========] 12 tests from 5 test suites ran. (79 ms total) 63: [ PASSED ] 12 tests. -63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.18 sec +63/96 Test #63: EnergyAnalysisUnitTests ...................... Passed 0.15 sec test 64 Start 64: ToolUnitTests @@ -269594,7 +269602,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to 1535115263 +64: Setting the LD random seed to -58729105 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -269624,7 +269632,7 @@ 64: comm-mode = Linear 64: nstcomm = 100 64: bd-fric = 0 -64: ld-seed = 1535115263 +64: ld-seed = -58729105 64: emtol = 10 64: emstep = 0.01 64: niter = 20 @@ -272755,7 +272763,7 @@ 64: 64: 64: There were 4 NOTEs -64: Setting the LD random seed to -174073377 +64: Setting the LD random seed to -1188372 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272828,7 +272836,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -119105 +64: Setting the LD random seed to -536908313 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272878,7 +272886,7 @@ 64: Run end step 200000 64: Run end time 200 ps 64: -64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (146 ms) +64: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (145 ms) 64: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -272913,7 +272921,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -4198406 +64: Setting the LD random seed to -281739265 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -272981,7 +272989,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Setting nsteps to 102 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to 2142535495 +64: Setting the LD random seed to 2076899694 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273012,7 +273020,7 @@ 64: Run end step 102 64: Run end time 0.102 ps 64: -64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (144 ms) +64: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (146 ms) 64: [ RUN ] ConvertTprTest.generateVelocitiesTest 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -273047,7 +273055,7 @@ 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -7570457 +64: Setting the LD random seed to -1141473829 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273062,7 +273070,7 @@ 64: 64: This run will generate roughly 0 Mb of data 64: [ OK ] ConvertTprTest.generateVelocitiesTest (146 ms) -64: [----------] 4 tests from ConvertTprTest (584 ms total) +64: [----------] 4 tests from ConvertTprTest (583 ms total) 64: 64: [----------] 1 test from ConvertTprNoVelocityTest 64: [ RUN ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest @@ -273100,7 +273108,7 @@ 64: 64: There were 4 NOTEs 64: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest_lysozyme.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -64: Setting the LD random seed to -268440585 +64: Setting the LD random seed to 1946058121 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -273112,8 +273120,8 @@ 64: Analysing Protein... 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (146 ms) -64: [----------] 1 test from ConvertTprNoVelocityTest (146 ms total) +64: [ OK ] ConvertTprNoVelocityTest.refuseToGenerateVelocitiesWhenTprDidNotHaveVelocitiesInitiallyTest (145 ms) +64: [----------] 1 test from ConvertTprNoVelocityTest (145 ms total) 64: 64: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 64: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -273670,7 +273678,7 @@ 64: [----------] 30 tests from Works/TrjconvDumpTest (9 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 63 tests from 8 test suites ran. (1063 ms total) +64: [==========] 63 tests from 8 test suites ran. (1064 ms total) 64: [ PASSED ] 63 tests. 64/96 Test #64: ToolUnitTests ................................ Passed 1.15 sec test 65 @@ -273733,7 +273741,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_selectIndexTest_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to -571476225 +65: Setting the LD random seed to -17858585 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -273748,8 +273756,8 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprTest.selectIndexTest (165 ms) -65: [----------] 1 test from ConvertTprTest (165 ms total) +65: [ OK ] ConvertTprTest.selectIndexTest (180 ms) +65: [----------] 1 test from ConvertTprTest (180 ms total) 65: 65: [----------] 1 test from ConvertTprNoVelocityTest 65: [ RUN ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity @@ -273806,7 +273814,7 @@ 65: Reduced ilist LJ14 from 399 to 107 entries 65: Reduced block excls from 156 to 75 index-, 1828 to 635 a-entries 65: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprNoVelocityTest_selectIndexTestWithoutVelocity_extended.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -65: Setting the LD random seed to -1342720065 +65: Setting the LD random seed to -3285137 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -273819,13 +273827,13 @@ 65: 65: This run will generate roughly 0 Mb of data 65: Selected 2: 'Protein-H' -65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (142 ms) -65: [----------] 1 test from ConvertTprNoVelocityTest (142 ms total) +65: [ OK ] ConvertTprNoVelocityTest.selectIndexTestWithoutVelocity (143 ms) +65: [----------] 1 test from ConvertTprNoVelocityTest (143 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 2 tests from 2 test suites ran. (307 ms total) +65: [==========] 2 tests from 2 test suites ran. (323 ms total) 65: [ PASSED ] 2 tests. -65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.40 sec +65/96 Test #65: ToolWithLeaksUnitTests ....................... Passed 0.41 sec test 66 Start 66: FileIOTests @@ -273890,7 +273898,7 @@ 66: [ OK ] MatioTest.CanConvertToNewRealMatrix (0 ms) 66: [ RUN ] MatioTest.CanReadSingleMatrixAfterWriting 66: 33% 66%100% 33% 66%100%[ OK ] MatioTest.CanReadSingleMatrixAfterWriting (1 ms) -66: [----------] 4 tests from MatioTest (2 ms total) +66: [----------] 4 tests from MatioTest (1 ms total) 66: 66: [----------] 3 tests from MrcSerializer 66: [ RUN ] MrcSerializer.DefaultHeaderValuesAreSet @@ -273909,7 +273917,7 @@ 66: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 66: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 66: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +66: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (1 ms) 66: [----------] 4 tests from MrcDensityMap (1 ms total) 66: 66: [----------] 8 tests from MrcDensityMapHeaderTest @@ -274760,9 +274768,9 @@ 66: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 421 tests from 17 test suites ran. (8 ms total) +66: [==========] 421 tests from 17 test suites ran. (7 ms total) 66: [ PASSED ] 421 tests. -66/96 Test #66: FileIOTests .................................. Passed 0.10 sec +66/96 Test #66: FileIOTests .................................. Passed 0.08 sec test 67 Start 67: SelectionUnitTests @@ -274807,7 +274815,7 @@ 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 67: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 67: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -67: [----------] 15 tests from IndexBlockTest (0 ms total) +67: [----------] 15 tests from IndexBlockTest (1 ms total) 67: 67: [----------] 11 tests from IndexMapTest 67: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -274845,23 +274853,23 @@ 67: 67: [----------] 15 tests from NeighborhoodSearchTest 67: [ RUN ] NeighborhoodSearchTest.SimpleSearch -67: [ OK ] NeighborhoodSearchTest.SimpleSearch (8 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearch (15 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (8 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (15 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchBox -67: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (4 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (7 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (3 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -67: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -67: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) +67: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (2 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 67: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (20 ms) +67: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (27 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 67: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 67: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -274871,10 +274879,10 @@ 67: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 67: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 67: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (1 ms) +67: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 67: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 67: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -67: [----------] 15 tests from NeighborhoodSearchTest (49 ms total) +67: [----------] 15 tests from NeighborhoodSearchTest (77 ms total) 67: 67: [----------] 13 tests from PositionCalculationTest 67: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -274903,7 +274911,7 @@ 67: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 67: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 67: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -67: [----------] 13 tests from PositionCalculationTest (1 ms total) +67: [----------] 13 tests from PositionCalculationTest (2 ms total) 67: 67: [----------] 33 tests from SelectionCollectionTest 67: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -274972,7 +274980,7 @@ 67: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 67: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 67: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -67: [----------] 33 tests from SelectionCollectionTest (6 ms total) +67: [----------] 33 tests from SelectionCollectionTest (8 ms total) 67: 67: [----------] 14 tests from SelectionCollectionInteractiveTest 67: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -275141,12 +275149,12 @@ 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (0 ms) +67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 67: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation 67: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) -67: [----------] 70 tests from SelectionCollectionDataTest (30 ms total) +67: [----------] 70 tests from SelectionCollectionDataTest (32 ms total) 67: 67: [----------] 17 tests from SelectionOptionTest 67: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -275183,7 +275191,7 @@ 67: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 67: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 67: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -67: [----------] 17 tests from SelectionOptionTest (2 ms total) +67: [----------] 17 tests from SelectionOptionTest (3 ms total) 67: 67: [----------] 9 tests from SelectionFileOptionTest 67: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -275207,9 +275215,9 @@ 67: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 201 tests from 11 test suites ran. (99 ms total) +67: [==========] 201 tests from 11 test suites ran. (132 ms total) 67: [ PASSED ] 201 tests. -67/96 Test #67: SelectionUnitTests ........................... Passed 0.17 sec +67/96 Test #67: SelectionUnitTests ........................... Passed 0.22 sec test 68 Start 68: MdrunOutputTests @@ -275220,8 +275228,8 @@ 68: [----------] Global test environment set-up. 68: [----------] 1 test from MdrunTest 68: [ RUN ] MdrunTest.WritesHelp -68: [ OK ] MdrunTest.WritesHelp (6 ms) -68: [----------] 1 test from MdrunTest (6 ms total) +68: [ OK ] MdrunTest.WritesHelp (8 ms) +68: [----------] 1 test from MdrunTest (8 ms total) 68: 68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -275253,7 +275261,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -541067265 +68: Setting the LD random seed to -1051483 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275276,9 +275284,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 194.4 +68: Time: 0.004 0.002 194.7 68: (ns/day) (hour/ns) -68: Performance: 117.145 0.205 +68: Performance: 85.398 0.281 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275293,7 +275301,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (7 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (9 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275323,7 +275331,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -274858515 +68: Setting the LD random seed to -819071198 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275346,9 +275354,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 186.4 +68: Time: 0.001 0.001 186.2 68: (ns/day) (hour/ns) -68: Performance: 312.403 0.077 +68: Performance: 265.291 0.090 68: Reading frame 0 time 0.000 68: # Atoms 6 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275363,7 +275371,7 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (5 ms) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (7 ms) 68: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 68: Generating 1-4 interactions: fudge = 0.5 68: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -275393,7 +275401,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc2' 68: 1 steps, 0.0 ps. -68: Setting the LD random seed to -1147343617 +68: Setting the LD random seed to -243269717 68: 68: Generated 3 of the 3 non-bonded parameter combinations 68: @@ -275416,9 +275424,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 186.7 +68: Time: 0.002 0.001 191.1 68: (ns/day) (hour/ns) -68: Performance: 325.449 0.074 +68: Performance: 171.301 0.140 68: Reading frame 0 time 0.000 68: # Atoms 3 68: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -275433,8 +275441,8 @@ 68: Forces 0 68: Box 2 0.001 68: Checking file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (5 ms) -68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (18 ms total) +68: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (7 ms) +68: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (24 ms total) 68: 68: [----------] 2 tests from Argon12/OutputFiles 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -275487,10 +275495,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 191.4 +68: Time: 0.002 0.001 192.7 68: (ns/day) (hour/ns) -68: Performance: 1809.279 0.013 -68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (5 ms) +68: Performance: 1374.826 0.017 +68: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (6 ms) 68: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -275541,11 +275549,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.002 0.001 196.1 +68: Time: 0.002 0.001 195.6 68: (ns/day) (hour/ns) -68: Performance: 1442.087 0.017 +68: Performance: 1366.895 0.018 68: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (6 ms) -68: [----------] 2 tests from Argon12/OutputFiles (12 ms total) +68: [----------] 2 tests from Argon12/OutputFiles (13 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/Trajectories 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -275571,7 +275579,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -8439826 +68: Setting the LD random seed to 2041565949 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275594,10 +275602,10 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.005 0.003 197.4 +68: Time: 0.007 0.003 197.1 68: (ns/day) (hour/ns) -68: Performance: 224.349 0.107 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (8 ms) +68: Performance: 173.902 0.138 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (9 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 68: Number of degrees of freedom in T-Coupling group System is 12.00 68: @@ -275621,7 +275629,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to -320439589 +68: Setting the LD random seed to -369230365 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275644,9 +275652,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.004 0.002 196.3 +68: Time: 0.005 0.002 196.3 68: (ns/day) (hour/ns) -68: Performance: 298.578 0.080 +68: Performance: 257.770 0.093 68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (7 ms) 68: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -275671,7 +275679,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 6 steps, 0.0 ps. -68: Setting the LD random seed to 2080358279 +68: Setting the LD random seed to 901740542 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275694,11 +275702,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.003 0.001 195.1 +68: Time: 0.003 0.002 195.1 68: (ns/day) (hour/ns) -68: Performance: 460.886 0.052 -68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (6 ms) -68: [----------] 3 tests from MdrunCanWrite/Trajectories (21 ms total) +68: Performance: 362.078 0.066 +68: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (7 ms) +68: [----------] 3 tests from MdrunCanWrite/Trajectories (24 ms total) 68: 68: [----------] 3 tests from MdrunCanWrite/NptTrajectories 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -275724,7 +275732,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -59657 +68: Setting the LD random seed to -404752529 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275747,9 +275755,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.4 +68: Time: 0.001 0.001 190.5 68: (ns/day) (hour/ns) -68: Performance: 413.685 0.058 +68: Performance: 365.679 0.066 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (5 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 68: @@ -275782,7 +275790,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to 2113625576 +68: Setting the LD random seed to -446237889 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275805,9 +275813,9 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 191.4 +68: Time: 0.001 0.001 190.7 68: (ns/day) (hour/ns) -68: Performance: 376.442 0.064 +68: Performance: 338.997 0.071 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (5 ms) 68: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 68: Number of degrees of freedom in T-Coupling group System is 12.00 @@ -275832,7 +275840,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'spc-and-methanol' 68: 2 steps, 0.0 ps. -68: Setting the LD random seed to -1210208131 +68: Setting the LD random seed to -1651036513 68: 68: Generated 8 of the 10 non-bonded parameter combinations 68: @@ -275855,16 +275863,16 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.001 0.001 190.7 +68: Time: 0.001 0.001 189.7 68: (ns/day) (hour/ns) -68: Performance: 403.850 0.059 +68: Performance: 377.618 0.064 68: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (5 ms) -68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (15 ms total) +68: [----------] 3 tests from MdrunCanWrite/NptTrajectories (16 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 5 test suites ran. (92 ms total) +68: [==========] 12 tests from 5 test suites ran. (107 ms total) 68: [ PASSED ] 12 tests. -68/96 Test #68: MdrunOutputTests ............................. Passed 0.18 sec +68/96 Test #68: MdrunOutputTests ............................. Passed 0.20 sec test 69 Start 69: MdrunModulesTests @@ -275901,14 +275909,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1320262665 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1094340705 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (11 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -275936,7 +275944,7 @@ 69: Maximum force = 7.3954834e+03 on atom 2 69: Norm of force = 2.7825089e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1609711557 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -67652995 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -275975,14 +275983,14 @@ 69: Maximum force = 6.1322017e+03 on atom 2 69: Norm of force = 1.7702150e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -3807785 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 2116402956 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (8 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (10 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix @@ -276012,14 +276020,14 @@ 69: Maximum force = 4.5099883e+03 on atom 3 69: Norm of force = 1.6816849e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -19095306 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 1610366958 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: 69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (7 ms) +69: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (8 ms) 69: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 69: Number of degrees of freedom in T-Coupling group rest is 33.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276047,7 +276055,7 @@ 69: Maximum force = 6.7827656e+03 on atom 2 69: Norm of force = 1.9608866e+03 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1347489796 +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1650458642 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276083,7 +276091,7 @@ 69: Consider using -pin on (and -pinoffset in case you run multiple jobs). 69: starting mdrun 'Argon' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to 968740691 +69: Setting the LD random seed to -1081091415 69: 69: Generated 1 of the 1 non-bonded parameter combinations 69: @@ -276104,9 +276112,9 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 194.6 +69: Time: 0.004 0.002 195.0 69: (ns/day) (hour/ns) -69: Performance: 124.947 0.192 +69: Performance: 131.427 0.183 69: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 69: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 69: Can not increase nstlist because an NVE ensemble is used @@ -276125,12 +276133,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.8 +69: Time: 0.001 0.001 188.3 69: (ns/day) (hour/ns) -69: Performance: 390.504 0.061 +69: Performance: 598.197 0.040 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (11 ms) -69: [----------] 9 tests from DensityFittingTest (53 ms total) +69: [----------] 9 tests from DensityFittingTest (60 ms total) 69: 69: [----------] 4 tests from MimicTest 69: [ RUN ] MimicTest.OneQuantumMol @@ -276170,15 +276178,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.4 +69: Time: 0.000 0.000 182.8 69: (ns/day) (hour/ns) -69: Performance: 408.555 0.059 +69: Performance: 420.892 0.057 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1617952769 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -700219778 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276227,15 +276235,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 173.5 +69: Time: 0.000 0.000 186.1 69: (ns/day) (hour/ns) -69: Performance: 400.429 0.060 +69: Performance: 353.894 0.068 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1068366519 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1081884705 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276284,15 +276292,15 @@ 69: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.000 0.000 184.3 +69: Time: 0.000 0.000 182.7 69: (ns/day) (hour/ns) -69: Performance: 466.995 0.051 +69: Performance: 474.951 0.051 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -302482946 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -71438465 69: 69: Generated 10 of the 10 non-bonded parameter combinations 69: @@ -276303,7 +276311,7 @@ 69: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.TwoQuantumMol (5 ms) +69: [ OK ] MimicTest.TwoQuantumMol (4 ms) 69: [ RUN ] MimicTest.BondCuts 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -276341,15 +276349,15 @@ 69: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 69: Reading frame 0 time 0.000 Last frame 0 time 0.000 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 56 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.000 191.3 +69: Time: 0.001 0.001 194.1 69: (ns/day) (hour/ns) -69: Performance: 258.111 0.093 +69: Performance: 145.304 0.165 69: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -22087755 +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1694420334 69: 69: Generated 2211 of the 2211 non-bonded parameter combinations 69: @@ -276368,7 +276376,7 @@ 69: Note that mdrun will redetermine rlist based on the actual pair-list setup 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] MimicTest.BondCuts (10 ms) +69: [ OK ] MimicTest.BondCuts (11 ms) 69: [----------] 4 tests from MimicTest (27 ms total) 69: 69: [----------] 2 tests from WithIntegrator/ImdTest @@ -276407,11 +276415,11 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 52821. +69: IMD: Listening for IMD connection on port 40035. 69: IMD: -imdwait not set, starting simulation. 69: starting mdrun 'Glycine' 69: 2 steps, 0.0 ps. -69: Setting the LD random seed to -1094796709 +69: Setting the LD random seed to -8571049 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276434,10 +276442,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.001 0.001 189.5 +69: Time: 0.001 0.001 188.5 69: (ns/day) (hour/ns) -69: Performance: 863.171 0.028 -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (52 ms) +69: Performance: 926.823 0.026 +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (56 ms) 69: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -276470,7 +276478,7 @@ 69: IMD: Pulling from IMD remote is enabled (-imdpull). 69: IMD: Setting port for connection requests to 0. 69: IMD: Setting up incoming socket. -69: IMD: Listening for IMD connection on port 41915. +69: IMD: Listening for IMD connection on port 53547. 69: IMD: -imdwait not set, starting simulation. 69: 69: Steepest Descents: @@ -276486,7 +276494,7 @@ 69: Potential Energy = 1.1977061e+03 69: Maximum force = 1.7794875e+04 on atom 9 69: Norm of force = 7.8732895e+03 -69: Setting the LD random seed to -1074808386 +69: Setting the LD random seed to -805832711 69: 69: Generated 20503 of the 20503 non-bonded parameter combinations 69: @@ -276495,11 +276503,11 @@ 69: Excluding 3 bonded neighbours molecule type 'Glycine' 69: 69: This run will generate roughly 0 Mb of data -69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (49 ms) -69: [----------] 2 tests from WithIntegrator/ImdTest (102 ms total) +69: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (50 ms) +69: [----------] 2 tests from WithIntegrator/ImdTest (106 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 15 tests from 3 test suites ran. (197 ms total) +69: [==========] 15 tests from 3 test suites ran. (214 ms total) 69: [ PASSED ] 15 tests. 69/96 Test #69: MdrunModulesTests ............................ Passed 0.29 sec test 70 @@ -276532,7 +276540,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -1619367591 +70: Setting the LD random seed to -34160641 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276551,7 +276559,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.EmptyMdpFileWorks (6 ms) +70: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorks 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -276579,7 +276587,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -151060747 +70: Setting the LD random seed to -8555521 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276598,7 +276606,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorks (5 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 70: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -276632,7 +276640,7 @@ 70: 70: 70: There were 3 NOTEs -70: Setting the LD random seed to 1043562487 +70: Setting the LD random seed to -50480297 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276651,7 +276659,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (6 ms) +70: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 70: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 70: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 70: [ RUN ] GromppTest.HandlesMaxwarn @@ -276677,7 +276685,7 @@ 70: There were 2 NOTEs 70: 70: There was 1 WARNING -70: Setting the LD random seed to -1476657165 +70: Setting the LD random seed to -34091278 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276696,9 +276704,9 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.HandlesMaxwarn (5 ms) +70: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 70: [ RUN ] GromppTest.MaxwarnShouldBePositive -70: [ OK ] GromppTest.MaxwarnShouldBePositive (1 ms) +70: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 70: [ RUN ] GromppTest.ValidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -276727,7 +276735,7 @@ 70: 2 3 2 0.613 nm 0.000 nm 70: 70: There were 3 NOTEs -70: Setting the LD random seed to -906045633 +70: Setting the LD random seed to -4718681 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276746,7 +276754,7 @@ 70: Note that mdrun will redetermine rlist based on the actual pair-list setup 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] GromppTest.ValidTransformationCoord (6 ms) +70: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 70: [ RUN ] GromppTest.InvalidTransformationCoord 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -276772,7 +276780,7 @@ 70: 1 3 5 70: 2 3 2 0.613 nm 0.000 nm 70: 1 3 5 -70: 2 3 2 Setting the LD random seed to 2109665275 +70: 2 3 2 Setting the LD random seed to -20998282 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -276789,10 +276797,10 @@ 70: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 70: 70: Note that mdrun will redetermine rlist based on the actual pair-list setup -70: [ OK ] GromppTest.InvalidTransformationCoord (6 ms) +70: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 70: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 70: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -70: [----------] 9 tests from GromppTest (39 ms total) +70: [----------] 9 tests from GromppTest (16 ms total) 70: 70: [----------] 6 tests from MdrunTerminationTest 70: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -276819,7 +276827,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -342665346 +70: Setting the LD random seed to 1975254495 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276842,9 +276850,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 195.0 +70: Time: 0.003 0.001 195.1 70: (ns/day) (hour/ns) -70: Performance: 158.896 0.151 +70: Performance: 189.171 0.127 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -276881,10 +276889,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 188.5 +70: Time: 0.001 0.000 189.0 70: (ns/day) (hour/ns) -70: Performance: 406.873 0.059 -70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (12 ms) +70: Performance: 564.174 0.043 +70: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (7 ms) 70: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -276910,8 +276918,8 @@ 70: starting mdrun 'spc2' 70: 100 steps, 0.1 ps. 70: -70: Step 9: Run time exceeded 0.000 hours, will terminate the run within 200 steps -70: Setting the LD random seed to -162007041 +70: Step 12: Run time exceeded 0.000 hours, will terminate the run within 200 steps +70: Setting the LD random seed to -1895448577 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -276933,13 +276941,13 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 35 % of the run time was spent in pair search, +70: NOTE: 42 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 197.4 +70: Time: 0.005 0.003 197.6 70: (ns/day) (hour/ns) -70: Performance: 2697.014 0.009 +70: Performance: 3148.217 0.008 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 102 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -276976,10 +276984,10 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 187.7 +70: Time: 0.001 0.000 188.5 70: (ns/day) (hour/ns) -70: Performance: 425.671 0.056 -70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (11 ms) +70: Performance: 554.958 0.043 +70: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (8 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277004,7 +277012,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -2115 +70: Setting the LD random seed to -33555457 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277027,9 +277035,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.2 +70: Time: 0.001 0.000 187.6 70: (ns/day) (hour/ns) -70: Performance: 395.189 0.061 +70: Performance: 624.807 0.038 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -277066,9 +277074,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.2 +70: Time: 0.001 0.000 192.4 70: (ns/day) (hour/ns) -70: Performance: 304.698 0.079 +70: Performance: 615.957 0.039 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 6 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -277105,9 +277113,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.0 +70: Time: 0.001 0.000 187.1 70: (ns/day) (hour/ns) -70: Performance: 516.958 0.046 +70: Performance: 588.929 0.041 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 8 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -277144,9 +277152,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 191.9 +70: Time: 0.001 0.000 192.8 70: (ns/day) (hour/ns) -70: Performance: 531.620 0.045 +70: Performance: 632.808 0.038 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 70: @@ -277161,14 +277169,14 @@ 70: starting mdrun 'spc2' 70: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 70: -70: NOTE: 28 % of the run time was spent in pair search, +70: NOTE: 22 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.000 0.000 171.4 +70: Time: 0.000 0.000 172.2 70: (ns/day) (hour/ns) -70: Performance: 632.440 0.038 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (17 ms) +70: Performance: 699.590 0.034 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (12 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277193,7 +277201,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -942678021 +70: Setting the LD random seed to -226530314 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277216,9 +277224,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 187.5 +70: Time: 0.001 0.000 187.8 70: (ns/day) (hour/ns) -70: Performance: 517.697 0.046 +70: Performance: 614.217 0.039 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -277257,8 +277265,8 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 187.9 70: (ns/day) (hour/ns) -70: Performance: 892.581 0.027 -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (7 ms) +70: Performance: 1016.801 0.024 +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (6 ms) 70: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277283,7 +277291,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -35721239 +70: Setting the LD random seed to 2146957215 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277306,9 +277314,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 187.0 +70: Time: 0.001 0.000 187.2 70: (ns/day) (hour/ns) -70: Performance: 589.888 0.041 +70: Performance: 650.217 0.037 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Input file: @@ -277328,7 +277336,7 @@ 70: Run end step 4 70: Run end time 0.004 ps 70: -70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (5 ms) +70: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (4 ms) 70: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -277353,7 +277361,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc2' 70: 2 steps, 0.0 ps. -70: Setting the LD random seed to -1146126858 +70: Setting the LD random seed to -279 70: 70: Generated 3 of the 3 non-bonded parameter combinations 70: @@ -277378,7 +277386,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.000 187.4 70: (ns/day) (hour/ns) -70: Performance: 570.690 0.042 +70: Performance: 653.736 0.037 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Setting nsteps to 4 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -277414,12 +277422,15 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 22 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 192.3 +70: Time: 0.026 0.013 199.6 70: (ns/day) (hour/ns) -70: Performance: 566.231 0.042 -70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (7 ms) -70: [----------] 6 tests from MdrunTerminationTest (63 ms total) +70: Performance: 19.921 1.205 +70: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (20 ms) +70: [----------] 6 tests from MdrunTerminationTest (60 ms total) 70: 70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -277481,17 +277492,17 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 13 % of the run time was spent in pair search, +70: NOTE: 65 % of the run time was spent in pair search, 70: you might want to increase nstlist (this has no effect on accuracy) 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.9 +70: Time: 0.007 0.003 197.9 70: (ns/day) (hour/ns) -70: Performance: 2005.402 0.012 +70: Performance: 440.263 0.055 70: trr version: GMX_trn_file (single precision) 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (5 ms) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (11 ms) 70: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -277552,13 +277563,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.6 +70: Time: 0.002 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 1511.061 0.016 +70: Performance: 1599.739 0.015 70: 70: -70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (6 ms) -70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (11 ms total) +70: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (4 ms) +70: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (16 ms total) 70: 70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -277646,7 +277657,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 192.3 70: (ns/day) (hour/ns) -70: Performance: 1918.590 0.013 +70: Performance: 2029.181 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277663,9 +277674,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.2 +70: Time: 0.001 0.001 190.0 70: (ns/day) (hour/ns) -70: Performance: 1377.901 0.017 +70: Performance: 1476.456 0.016 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277681,10 +277692,13 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 11 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.7 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 1295.785 0.019 +70: Performance: 1324.194 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -277772,9 +277786,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.5 +70: Time: 0.001 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 2039.932 0.012 +70: Performance: 2195.507 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277793,7 +277807,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 1347.167 0.018 +70: Performance: 1477.794 0.016 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277810,13 +277824,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.9 +70: Time: 0.001 0.001 190.4 70: (ns/day) (hour/ns) -70: Performance: 1284.051 0.019 +70: Performance: 1411.290 0.017 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (10 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (9 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -277900,9 +277914,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 196.1 +70: Time: 0.002 0.001 195.6 70: (ns/day) (hour/ns) -70: Performance: 1551.396 0.015 +70: Performance: 1721.317 0.014 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277919,9 +277933,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 195.3 +70: Time: 0.001 0.001 194.9 70: (ns/day) (hour/ns) -70: Performance: 1060.647 0.023 +70: Performance: 1113.137 0.022 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -277938,9 +277952,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.0 +70: Time: 0.001 0.001 191.8 70: (ns/day) (hour/ns) -70: Performance: 1021.450 0.023 +70: Performance: 1049.386 0.023 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -278028,9 +278042,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.9 +70: Time: 0.002 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 1617.378 0.015 +70: Performance: 1602.235 0.015 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278047,9 +278061,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.5 +70: Time: 0.001 0.001 195.2 70: (ns/day) (hour/ns) -70: Performance: 975.910 0.025 +70: Performance: 1106.340 0.022 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278066,13 +278080,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.1 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 979.427 0.025 +70: Performance: 1027.241 0.023 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (11 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (10 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -278143,7 +278157,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 193.1 70: (ns/day) (hour/ns) -70: Performance: 2018.543 0.012 +70: Performance: 2030.519 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278159,9 +278173,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.6 +70: Time: 0.001 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 1314.058 0.018 +70: Performance: 1372.681 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278177,9 +278191,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.2 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 1277.013 0.019 +70: Performance: 1349.396 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -278254,9 +278268,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.1 +70: Time: 0.001 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 2092.593 0.011 +70: Performance: 2148.794 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278274,9 +278288,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.3 +70: Time: 0.001 0.001 191.1 70: (ns/day) (hour/ns) -70: Performance: 1398.581 0.017 +70: Performance: 1450.841 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 70: @@ -278294,9 +278308,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.6 +70: Time: 0.001 0.001 191.8 70: (ns/day) (hour/ns) -70: Performance: 1298.881 0.018 +70: Performance: 1326.888 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -278373,9 +278387,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.5 +70: Time: 0.001 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 1987.930 0.012 +70: Performance: 2139.095 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278391,9 +278405,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.7 +70: Time: 0.001 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 1402.792 0.017 +70: Performance: 1422.989 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -278409,13 +278423,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.4 +70: Time: 0.001 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 1317.774 0.018 +70: Performance: 1374.417 0.017 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (10 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (9 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -278490,9 +278504,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.9 +70: Time: 0.001 0.001 193.3 70: (ns/day) (hour/ns) -70: Performance: 1993.720 0.012 +70: Performance: 2202.572 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -278510,9 +278524,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.5 +70: Time: 0.001 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 1421.748 0.017 +70: Performance: 1481.149 0.016 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -278530,9 +278544,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.2 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 1324.732 0.018 +70: Performance: 1391.421 0.017 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file @@ -278640,9 +278654,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.9 +70: Time: 0.001 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 2039.932 0.012 +70: Performance: 2038.582 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278659,9 +278673,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 184.5 +70: Time: 0.001 0.001 190.6 70: (ns/day) (hour/ns) -70: Performance: 1327.428 0.018 +70: Performance: 1308.784 0.018 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278678,9 +278692,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.5 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 1311.943 0.018 +70: Performance: 1333.943 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file @@ -278788,9 +278802,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.9 +70: Time: 0.001 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 2103.310 0.011 +70: Performance: 2119.957 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278807,9 +278821,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.5 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 1265.124 0.019 +70: Performance: 1337.225 0.018 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278826,9 +278840,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.7 +70: Time: 0.001 0.001 190.6 70: (ns/day) (hour/ns) -70: Performance: 1273.522 0.019 +70: Performance: 1332.308 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file @@ -278936,9 +278950,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.9 +70: Time: 0.002 0.001 196.0 70: (ns/day) (hour/ns) -70: Performance: 1461.241 0.016 +70: Performance: 1309.928 0.018 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278955,9 +278969,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.5 +70: Time: 0.001 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 998.008 0.024 +70: Performance: 1019.216 0.024 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -278974,9 +278988,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.2 +70: Time: 0.002 0.001 192.6 70: (ns/day) (hour/ns) -70: Performance: 920.285 0.026 +70: Performance: 982.969 0.024 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file @@ -279084,9 +279098,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.9 +70: Time: 0.002 0.001 195.4 70: (ns/day) (hour/ns) -70: Performance: 1459.856 0.016 +70: Performance: 1608.510 0.015 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279103,9 +279117,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.9 +70: Time: 0.001 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 1008.501 0.024 +70: Performance: 1053.113 0.023 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -279122,9 +279136,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 188.8 +70: Time: 0.001 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 974.743 0.025 +70: Performance: 1012.257 0.024 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file @@ -279215,9 +279229,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.3 +70: Time: 0.001 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 1881.097 0.013 +70: Performance: 1983.449 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279233,9 +279247,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.9 +70: Time: 0.001 0.001 190.6 70: (ns/day) (hour/ns) -70: Performance: 1337.225 0.018 +70: Performance: 1389.642 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279251,9 +279265,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.6 +70: Time: 0.001 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 1227.047 0.020 +70: Performance: 1311.943 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file @@ -279346,9 +279360,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.0 +70: Time: 0.001 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 2050.797 0.012 +70: Performance: 2076.371 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -279366,9 +279380,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.6 +70: Time: 0.001 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 1351.633 0.018 +70: Performance: 1379.066 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 70: @@ -279386,9 +279400,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.3 +70: Time: 0.001 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 1276.513 0.019 +70: Performance: 1348.281 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file @@ -279485,7 +279499,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 1763.697 0.014 +70: Performance: 1892.656 0.013 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279500,10 +279514,13 @@ 70: 70: Writing final coordinates. 70: +70: NOTE: 10 % of the run time was spent in pair search, +70: you might want to increase nstlist (this has no effect on accuracy) +70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.6 +70: Time: 0.001 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 1010.062 0.024 +70: Performance: 1241.527 0.019 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -279519,13 +279536,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.7 +70: Time: 0.001 0.001 192.0 70: (ns/day) (hour/ns) -70: Performance: 1224.283 0.020 +70: Performance: 1268.569 0.019 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (11 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (10 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -279618,9 +279635,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 193.6 +70: Time: 0.001 0.001 193.4 70: (ns/day) (hour/ns) -70: Performance: 1949.555 0.012 +70: Performance: 1984.727 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -279638,9 +279655,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.6 +70: Time: 0.001 0.001 191.4 70: (ns/day) (hour/ns) -70: Performance: 1285.570 0.019 +70: Performance: 1392.609 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 70: @@ -279658,9 +279675,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.0 +70: Time: 0.001 0.001 192.4 70: (ns/day) (hour/ns) -70: Performance: 1279.016 0.019 +70: Performance: 1233.078 0.019 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file @@ -279814,9 +279831,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 196.4 +70: Time: 0.004 0.002 196.3 70: (ns/day) (hour/ns) -70: Performance: 685.577 0.035 +70: Performance: 658.605 0.036 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279835,9 +279852,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.7 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 665.882 0.036 +70: Performance: 664.119 0.036 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -279856,9 +279873,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.9 +70: Time: 0.002 0.001 193.8 70: (ns/day) (hour/ns) -70: Performance: 668.475 0.036 +70: Performance: 685.763 0.035 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file @@ -280012,9 +280029,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 196.4 +70: Time: 0.004 0.002 196.2 70: (ns/day) (hour/ns) -70: Performance: 696.821 0.034 +70: Performance: 705.277 0.034 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280033,9 +280050,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.7 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 652.429 0.037 +70: Performance: 637.383 0.038 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280054,9 +280071,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.0 +70: Time: 0.002 0.001 193.7 70: (ns/day) (hour/ns) -70: Performance: 640.387 0.037 +70: Performance: 659.820 0.036 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file @@ -280210,9 +280227,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 196.4 +70: Time: 0.005 0.002 196.4 70: (ns/day) (hour/ns) -70: Performance: 657.270 0.037 +70: Performance: 637.611 0.038 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280231,9 +280248,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.1 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 633.915 0.038 +70: Performance: 617.473 0.039 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280252,9 +280269,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 194.6 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 549.257 0.044 +70: Performance: 612.142 0.039 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file @@ -280408,9 +280425,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 196.6 +70: Time: 0.018 0.009 198.6 70: (ns/day) (hour/ns) -70: Performance: 632.634 0.038 +70: Performance: 163.311 0.147 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280429,9 +280446,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 194.3 +70: Time: 0.002 0.001 193.8 70: (ns/day) (hour/ns) -70: Performance: 599.429 0.040 +70: Performance: 613.408 0.039 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Update groups can not be used for this system because an incompatible virtual site type is used @@ -280452,11 +280469,11 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.001 194.1 70: (ns/day) (hour/ns) -70: Performance: 614.101 0.039 +70: Performance: 621.947 0.039 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (26 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (32 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -280589,9 +280606,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.007 0.004 195.5 +70: Time: 0.004 0.002 196.5 70: (ns/day) (hour/ns) -70: Performance: 406.372 0.059 +70: Performance: 683.068 0.035 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280609,9 +280626,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 192.9 +70: Time: 0.002 0.001 194.0 70: (ns/day) (hour/ns) -70: Performance: 361.665 0.066 +70: Performance: 657.161 0.037 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280629,13 +280646,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 193.2 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 434.113 0.055 +70: Performance: 610.766 0.039 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (67 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (42 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -280770,9 +280787,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.6 +70: Time: 0.004 0.002 196.3 70: (ns/day) (hour/ns) -70: Performance: 786.091 0.031 +70: Performance: 713.279 0.034 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -280792,9 +280809,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.8 +70: Time: 0.002 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 677.220 0.035 +70: Performance: 639.007 0.038 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 70: @@ -280814,13 +280831,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.4 +70: Time: 0.002 0.001 193.9 70: (ns/day) (hour/ns) -70: Performance: 707.635 0.034 +70: Performance: 655.708 0.037 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (119 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (94 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -280957,9 +280974,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.002 196.6 +70: Time: 0.005 0.003 197.2 70: (ns/day) (hour/ns) -70: Performance: 637.743 0.038 +70: Performance: 544.800 0.044 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280977,9 +280994,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 194.7 +70: Time: 0.003 0.001 195.1 70: (ns/day) (hour/ns) -70: Performance: 565.250 0.042 +70: Performance: 532.314 0.045 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280997,13 +281014,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 194.6 +70: Time: 0.003 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 552.514 0.043 +70: Performance: 532.836 0.045 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (42 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (39 ms) 70: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -281144,7 +281161,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.005 0.003 197.0 70: (ns/day) (hour/ns) -70: Performance: 542.449 0.044 +70: Performance: 555.860 0.043 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281164,9 +281181,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 195.1 +70: Time: 0.003 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 522.842 0.046 +70: Performance: 529.721 0.045 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 70: @@ -281186,14 +281203,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 195.0 +70: Time: 0.003 0.002 195.3 70: (ns/day) (hour/ns) -70: Performance: 501.691 0.048 +70: Performance: 492.821 0.049 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (57 ms) -70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (563 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (53 ms) +70: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (509 ms total) 70: 70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -281311,9 +281328,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.3 +70: Time: 0.003 0.002 194.4 70: (ns/day) (hour/ns) -70: Performance: 949.537 0.025 +70: Performance: 944.731 0.025 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281330,9 +281347,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.3 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 381.863 0.063 +70: Performance: 672.611 0.036 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281349,13 +281366,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.7 +70: Time: 0.002 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 645.456 0.037 +70: Performance: 685.908 0.035 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (25 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (23 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -281471,9 +281488,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.5 +70: Time: 0.003 0.002 194.3 70: (ns/day) (hour/ns) -70: Performance: 909.313 0.026 +70: Performance: 917.028 0.026 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281490,9 +281507,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 193.5 +70: Time: 0.002 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 550.370 0.044 +70: Performance: 622.184 0.039 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281509,13 +281526,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.4 +70: Time: 0.002 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 677.783 0.035 +70: Performance: 704.578 0.034 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (24 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (23 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -281631,9 +281648,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 197.4 +70: Time: 0.004 0.002 197.0 70: (ns/day) (hour/ns) -70: Performance: 694.386 0.035 +70: Performance: 710.564 0.034 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281650,9 +281667,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 197.2 +70: Time: 0.003 0.001 196.2 70: (ns/day) (hour/ns) -70: Performance: 400.724 0.060 +70: Performance: 528.006 0.045 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281669,13 +281686,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 193.1 +70: Time: 0.003 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 513.136 0.047 +70: Performance: 537.136 0.045 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (26 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (24 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -281791,9 +281808,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 197.5 +70: Time: 0.004 0.002 197.1 70: (ns/day) (hour/ns) -70: Performance: 710.401 0.034 +70: Performance: 702.382 0.034 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281810,9 +281827,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 197.0 +70: Time: 0.003 0.002 196.4 70: (ns/day) (hour/ns) -70: Performance: 430.333 0.056 +70: Performance: 501.536 0.048 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -281829,13 +281846,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 193.1 +70: Time: 0.003 0.002 192.6 70: (ns/day) (hour/ns) -70: Performance: 522.006 0.046 +70: Performance: 501.613 0.048 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (26 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (25 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -281934,9 +281951,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 195.4 +70: Time: 0.003 0.002 193.2 70: (ns/day) (hour/ns) -70: Performance: 835.108 0.029 +70: Performance: 916.346 0.026 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281952,9 +281969,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.0 +70: Time: 0.003 0.002 192.4 70: (ns/day) (hour/ns) -70: Performance: 661.158 0.036 +70: Performance: 500.075 0.048 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -281970,13 +281987,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.3 +70: Time: 0.002 0.001 192.9 70: (ns/day) (hour/ns) -70: Performance: 653.867 0.037 +70: Performance: 652.820 0.037 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (37 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -282077,9 +282094,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.9 +70: Time: 0.003 0.002 194.4 70: (ns/day) (hour/ns) -70: Performance: 859.338 0.028 +70: Performance: 933.565 0.026 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282097,9 +282114,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.4 +70: Time: 0.003 0.002 194.1 70: (ns/day) (hour/ns) -70: Performance: 505.736 0.047 +70: Performance: 492.003 0.049 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 70: @@ -282117,13 +282134,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.9 +70: Time: 0.002 0.001 192.8 70: (ns/day) (hour/ns) -70: Performance: 650.088 0.037 +70: Performance: 644.818 0.037 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (104 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (103 ms) 70: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -282226,9 +282243,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.6 +70: Time: 0.003 0.002 195.5 70: (ns/day) (hour/ns) -70: Performance: 727.429 0.033 +70: Performance: 828.928 0.029 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282244,9 +282261,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.8 +70: Time: 0.002 0.001 193.2 70: (ns/day) (hour/ns) -70: Performance: 478.435 0.050 +70: Performance: 632.194 0.038 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282262,9 +282279,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 193.9 +70: Time: 0.002 0.001 193.7 70: (ns/day) (hour/ns) -70: Performance: 586.599 0.041 +70: Performance: 608.942 0.039 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file @@ -282373,9 +282390,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 195.6 +70: Time: 0.003 0.002 194.8 70: (ns/day) (hour/ns) -70: Performance: 782.496 0.031 +70: Performance: 856.709 0.028 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.842 70: @@ -282393,9 +282410,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.002 194.5 +70: Time: 0.003 0.002 194.1 70: (ns/day) (hour/ns) -70: Performance: 488.686 0.049 +70: Performance: 495.441 0.048 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 70: @@ -282413,14 +282430,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 193.8 +70: Time: 0.002 0.001 193.5 70: (ns/day) (hour/ns) -70: Performance: 594.945 0.040 +70: Performance: 631.093 0.038 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (38 ms) -70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (316 ms total) +70: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (310 ms total) 70: 70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 70: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -282495,9 +282512,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.2 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 1954.503 0.012 +70: Performance: 2008.671 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282513,9 +282530,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.6 +70: Time: 0.001 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 1353.877 0.018 +70: Performance: 1400.382 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282531,9 +282548,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.2 +70: Time: 0.001 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 1305.641 0.018 +70: Performance: 1236.350 0.019 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -282612,9 +282629,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.5 +70: Time: 0.001 0.001 192.0 70: (ns/day) (hour/ns) -70: Performance: 2015.901 0.012 +70: Performance: 2189.266 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282631,13 +282648,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 11 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.1 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 1328.509 0.018 +70: Performance: 1443.776 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282655,9 +282669,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.9 +70: Time: 0.001 0.001 190.3 70: (ns/day) (hour/ns) -70: Performance: 1297.331 0.018 +70: Performance: 1394.395 0.017 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file @@ -282744,9 +282758,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.4 +70: Time: 0.001 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 1980.262 0.012 +70: Performance: 2128.012 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282762,9 +282776,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.3 +70: Time: 0.001 0.001 190.0 70: (ns/day) (hour/ns) -70: Performance: 894.294 0.027 +70: Performance: 1453.427 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -282780,9 +282794,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.8 +70: Time: 0.001 0.001 190.7 70: (ns/day) (hour/ns) -70: Performance: 1277.013 0.019 +70: Performance: 1320.976 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -282871,9 +282885,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.3 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 2031.188 0.012 +70: Performance: 2222.436 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282891,9 +282905,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.2 +70: Time: 0.001 0.001 189.3 70: (ns/day) (hour/ns) -70: Performance: 1347.167 0.018 +70: Performance: 1440.588 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -282911,9 +282925,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.5 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 1337.773 0.018 +70: Performance: 1373.838 0.017 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -282990,9 +283004,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.6 +70: Time: 0.002 0.001 195.5 70: (ns/day) (hour/ns) -70: Performance: 1537.074 0.016 +70: Performance: 1595.595 0.015 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283008,9 +283022,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.8 +70: Time: 0.001 0.001 194.5 70: (ns/day) (hour/ns) -70: Performance: 1006.322 0.024 +70: Performance: 1034.737 0.023 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283026,9 +283040,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.5 +70: Time: 0.002 0.001 191.3 70: (ns/day) (hour/ns) -70: Performance: 928.142 0.026 +70: Performance: 980.310 0.024 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file @@ -283107,9 +283121,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.2 +70: Time: 0.002 0.001 194.7 70: (ns/day) (hour/ns) -70: Performance: 1540.919 0.016 +70: Performance: 1653.407 0.015 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283127,9 +283141,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 194.1 +70: Time: 0.001 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 1054.475 0.023 +70: Performance: 1070.394 0.022 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283147,9 +283161,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 191.1 +70: Time: 0.001 0.001 190.8 70: (ns/day) (hour/ns) -70: Performance: 1003.536 0.024 +70: Performance: 1003.845 0.024 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -283226,9 +283240,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 196.1 +70: Time: 0.002 0.001 196.0 70: (ns/day) (hour/ns) -70: Performance: 1400.135 0.017 +70: Performance: 1329.146 0.018 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283244,9 +283258,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.6 +70: Time: 0.002 0.001 195.1 70: (ns/day) (hour/ns) -70: Performance: 885.312 0.027 +70: Performance: 953.931 0.025 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283262,9 +283276,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.4 +70: Time: 0.002 0.001 192.0 70: (ns/day) (hour/ns) -70: Performance: 846.261 0.028 +70: Performance: 872.290 0.028 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file @@ -283345,7 +283359,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.001 195.3 70: (ns/day) (hour/ns) -70: Performance: 1384.403 0.017 +70: Performance: 1412.009 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283363,9 +283377,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.6 +70: Time: 0.002 0.001 194.2 70: (ns/day) (hour/ns) -70: Performance: 915.892 0.026 +70: Performance: 978.545 0.025 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 70: @@ -283383,14 +283397,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.4 +70: Time: 0.002 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 881.484 0.027 +70: Performance: 885.312 0.027 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) -70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (87 ms total) +70: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (86 ms total) 70: 70: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 70: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -283476,9 +283490,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.0 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 2024.513 0.012 +70: Performance: 2072.181 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -283495,9 +283509,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.1 +70: Time: 0.001 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 1338.871 0.018 +70: Performance: 1392.015 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -283516,7 +283530,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 190.4 70: (ns/day) (hour/ns) -70: Performance: 1252.493 0.019 +70: Performance: 1319.373 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -283604,9 +283618,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.7 +70: Time: 0.002 0.001 194.9 70: (ns/day) (hour/ns) -70: Performance: 1457.784 0.016 +70: Performance: 1549.445 0.015 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -283623,9 +283637,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.6 +70: Time: 0.002 0.001 194.8 70: (ns/day) (hour/ns) -70: Performance: 981.490 0.024 +70: Performance: 1000.457 0.024 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -283642,9 +283656,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.0 +70: Time: 0.002 0.001 191.5 70: (ns/day) (hour/ns) -70: Performance: 883.155 0.027 +70: Performance: 953.652 0.025 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file @@ -283724,9 +283738,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.5 +70: Time: 0.001 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 1876.513 0.013 +70: Performance: 1986.647 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283742,9 +283756,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.5 +70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 1364.070 0.018 +70: Performance: 1366.356 0.018 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283762,7 +283776,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 190.6 70: (ns/day) (hour/ns) -70: Performance: 1215.161 0.020 +70: Performance: 1252.012 0.019 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -283839,9 +283853,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.6 +70: Time: 0.001 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 1931.826 0.012 +70: Performance: 2050.114 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283859,7 +283873,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 189.9 70: (ns/day) (hour/ns) -70: Performance: 1372.104 0.017 +70: Performance: 1384.922 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283875,9 +283889,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.4 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 1293.216 0.019 +70: Performance: 1311.416 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file @@ -283964,9 +283978,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.0 +70: Time: 0.001 0.001 191.7 70: (ns/day) (hour/ns) -70: Performance: 1982.811 0.012 +70: Performance: 2094.728 0.011 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -283984,7 +283998,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 189.8 70: (ns/day) (hour/ns) -70: Performance: 1367.501 0.018 +70: Performance: 1387.278 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284000,9 +284014,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.7 +70: Time: 0.001 0.001 190.1 70: (ns/day) (hour/ns) -70: Performance: 1286.077 0.019 +70: Performance: 1320.976 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file @@ -284091,7 +284105,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.001 0.001 192.1 70: (ns/day) (hour/ns) -70: Performance: 2034.542 0.012 +70: Performance: 2017.882 0.012 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284107,9 +284121,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.5 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 1298.364 0.018 +70: Performance: 1392.015 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284125,9 +284139,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 190.4 +70: Time: 0.001 0.001 190.2 70: (ns/day) (hour/ns) -70: Performance: 1297.331 0.018 +70: Performance: 1341.074 0.018 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file @@ -284204,9 +284218,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.4 +70: Time: 0.002 0.001 195.2 70: (ns/day) (hour/ns) -70: Performance: 1464.716 0.016 +70: Performance: 1531.343 0.016 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284224,7 +284238,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.001 194.3 70: (ns/day) (hour/ns) -70: Performance: 944.812 0.025 +70: Performance: 941.811 0.025 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284240,13 +284254,13 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.1 +70: Time: 0.002 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 918.730 0.026 +70: Performance: 957.291 0.025 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (11 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (10 ms) 70: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -284319,9 +284333,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 195.8 +70: Time: 0.002 0.001 195.5 70: (ns/day) (hour/ns) -70: Performance: 1384.092 0.017 +70: Performance: 1545.170 0.016 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284337,9 +284351,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.7 +70: Time: 0.002 0.001 194.5 70: (ns/day) (hour/ns) -70: Performance: 944.812 0.025 +70: Performance: 1006.633 0.024 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284355,9 +284369,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 190.9 +70: Time: 0.002 0.001 191.3 70: (ns/day) (hour/ns) -70: Performance: 901.961 0.027 +70: Performance: 954.490 0.025 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file @@ -284435,13 +284449,10 @@ 70: 70: Writing final coordinates. 70: -70: NOTE: 20 % of the run time was spent in pair search, -70: you might want to increase nstlist (this has no effect on accuracy) -70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 196.2 +70: Time: 0.002 0.001 195.9 70: (ns/day) (hour/ns) -70: Performance: 1086.141 0.022 +70: Performance: 1319.750 0.018 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284457,9 +284468,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.7 +70: Time: 0.002 0.001 194.6 70: (ns/day) (hour/ns) -70: Performance: 880.057 0.027 +70: Performance: 924.197 0.026 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284475,14 +284486,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.3 +70: Time: 0.002 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 848.242 0.028 +70: Performance: 861.461 0.028 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (11 ms) -70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (76 ms total) +70: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (75 ms total) 70: 70: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 70: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -284565,9 +284576,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 196.3 +70: Time: 0.003 0.002 196.6 70: (ns/day) (hour/ns) -70: Performance: 1012.257 0.024 +70: Performance: 871.741 0.028 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284583,9 +284594,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 194.9 +70: Time: 0.002 0.001 194.8 70: (ns/day) (hour/ns) -70: Performance: 732.755 0.033 +70: Performance: 758.486 0.032 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -284601,9 +284612,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 192.0 +70: Time: 0.002 0.001 192.2 70: (ns/day) (hour/ns) -70: Performance: 709.174 0.034 +70: Performance: 730.294 0.033 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -284712,9 +284723,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.1 +70: Time: 0.002 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 1728.077 0.014 +70: Performance: 1781.548 0.013 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284731,9 +284742,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.5 +70: Time: 0.001 0.001 189.0 70: (ns/day) (hour/ns) -70: Performance: 1115.040 0.022 +70: Performance: 1207.960 0.020 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284750,9 +284761,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 189.8 +70: Time: 0.001 0.001 189.5 70: (ns/day) (hour/ns) -70: Performance: 1118.481 0.021 +70: Performance: 1152.470 0.021 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -284860,7 +284871,7 @@ 70: Core t (s) Wall t (s) (%) 70: Time: 0.002 0.001 195.1 70: (ns/day) (hour/ns) -70: Performance: 1313.559 0.018 +70: Performance: 1382.229 0.017 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284877,9 +284888,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 193.8 +70: Time: 0.002 0.001 194.4 70: (ns/day) (hour/ns) -70: Performance: 889.174 0.027 +70: Performance: 711.960 0.034 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Can not increase nstlist because an NVE ensemble is used 70: Using 1 MPI process @@ -284896,18 +284907,18 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.2 +70: Time: 0.002 0.001 191.6 70: (ns/day) (hour/ns) -70: Performance: 858.061 0.028 +70: Performance: 904.211 0.027 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (12 ms) -70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (25 ms total) +70: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (24 ms total) 70: 70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -70: Setting the AWH bias MC random seed to -371753219 +70: Setting the AWH bias MC random seed to -1090664453 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -284938,7 +284949,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -1613959317 +70: Setting the AWH bias MC random seed to -309856309 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285022,9 +285033,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 194.3 +70: Time: 0.003 0.002 192.8 70: (ns/day) (hour/ns) -70: Performance: 708.440 0.034 +70: Performance: 860.058 0.028 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285040,9 +285051,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.002 0.001 191.0 +70: Time: 0.002 0.001 190.4 70: (ns/day) (hour/ns) -70: Performance: 620.173 0.039 +70: Performance: 619.820 0.039 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285058,15 +285069,15 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 191.1 +70: Time: 0.003 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 587.550 0.041 +70: Performance: 551.580 0.044 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (31 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) 70: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -70: Setting the AWH bias MC random seed to 1576925098 +70: Setting the AWH bias MC random seed to -1387921481 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285097,7 +285108,7 @@ 70: 3 1 0 158.667 deg 0.000 deg 70: 70: There were 3 NOTEs -70: Setting the AWH bias MC random seed to -170262553 +70: Setting the AWH bias MC random seed to -269093129 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 70: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -285181,9 +285192,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 194.1 +70: Time: 0.004 0.002 193.5 70: (ns/day) (hour/ns) -70: Performance: 677.659 0.035 +70: Performance: 763.111 0.031 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285199,9 +285210,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 191.4 +70: Time: 0.002 0.001 191.0 70: (ns/day) (hour/ns) -70: Performance: 575.727 0.042 +70: Performance: 594.945 0.040 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285217,14 +285228,14 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.003 0.001 191.4 +70: Time: 0.003 0.001 191.2 70: (ns/day) (hour/ns) -70: Performance: 558.761 0.043 +70: Performance: 532.575 0.045 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) -70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (63 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (31 ms) +70: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (61 ms total) 70: 70: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 70: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -285321,9 +285332,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.006 0.003 198.0 +70: Time: 0.006 0.003 197.9 70: (ns/day) (hour/ns) -70: Performance: 449.383 0.053 +70: Performance: 454.154 0.053 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285339,9 +285350,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.005 0.003 197.6 +70: Time: 0.005 0.003 197.3 70: (ns/day) (hour/ns) -70: Performance: 306.272 0.078 +70: Performance: 302.326 0.079 70: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 70: Using 1 MPI process 70: Using 2 OpenMP threads @@ -285357,9 +285368,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.004 0.002 193.6 +70: Time: 0.004 0.002 192.6 70: (ns/day) (hour/ns) -70: Performance: 339.103 0.071 +70: Performance: 339.420 0.071 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file @@ -285395,7 +285406,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to 535815679 +70: Setting the LD random seed to -270106729 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -285422,9 +285433,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 185.6 +70: Time: 0.001 0.000 185.4 70: (ns/day) (hour/ns) -70: Performance: 386.547 0.062 +70: Performance: 399.106 0.060 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (4 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/1 @@ -285455,7 +285466,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to -552351745 +70: Setting the LD random seed to -141557763 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -285482,9 +285493,9 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.001 192.4 +70: Time: 0.001 0.001 191.9 70: (ns/day) (hour/ns) -70: Performance: 276.526 0.087 +70: Performance: 283.670 0.085 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (4 ms) 70: [ RUN ] Checking/InitialConstraintsTest.Works/2 @@ -285521,7 +285532,7 @@ 70: Consider using -pin on (and -pinoffset in case you run multiple jobs). 70: starting mdrun 'spc-and-methanol' 70: 1 steps, 0.0 ps. -70: Setting the LD random seed to 1879013887 +70: Setting the LD random seed to 2130706039 70: 70: Generated 8 of the 10 non-bonded parameter combinations 70: @@ -285548,17 +285559,17 @@ 70: Writing final coordinates. 70: 70: Core t (s) Wall t (s) (%) -70: Time: 0.001 0.000 186.5 +70: Time: 0.001 0.001 188.1 70: (ns/day) (hour/ns) -70: Performance: 368.655 0.065 +70: Performance: 325.157 0.074 70: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file 70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (4 ms) 70: [----------] 3 tests from Checking/InitialConstraintsTest (13 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 76 tests from 13 test suites ran. (1390 ms total) +70: [==========] 76 tests from 13 test suites ran. (1298 ms total) 70: [ PASSED ] 76 tests. -70/96 Test #70: MdrunIOTests ................................. Passed 1.49 sec +70/96 Test #70: MdrunIOTests ................................. Passed 1.37 sec test 71 Start 71: MdrunTestsOneRank @@ -285569,7 +285580,7 @@ 71: [----------] Global test environment set-up. 71: [----------] 1 test from CompelTest 71: [ RUN ] CompelTest.SwapCanRun -71: Setting the LD random seed to 1571553142 +71: Setting the LD random seed to -1091048141 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -285608,8 +285619,6 @@ 71: Swap group 'CL-' contains 19 atoms. 71: Number of degrees of freedom in T-Coupling group System is 27869.00 71: -71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -285624,6 +285633,8 @@ 71: 71: There were 2 NOTEs 71: +71: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +71: 71: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 71: 71: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm @@ -285653,13 +285664,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 39 % of the run time was spent in pair search, +71: NOTE: 35 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.289 0.145 199.9 +71: Time: 0.163 0.081 199.8 71: (ns/day) (hour/ns) -71: Performance: 8.968 2.676 +71: Performance: 15.917 1.508 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 71: @@ -285684,15 +285695,15 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 30 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.234 0.117 199.9 +71: Time: 0.122 0.061 199.8 71: (ns/day) (hour/ns) -71: Performance: 11.069 2.168 -71: [ OK ] CompelTest.SwapCanRun (505 ms) -71: [----------] 1 test from CompelTest (505 ms total) +71: Performance: 21.237 1.130 +71: [ OK ] CompelTest.SwapCanRun (397 ms) +71: [----------] 1 test from CompelTest (397 ms total) 71: 71: [----------] 6 tests from BondedInteractionsTest 71: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -285701,15 +285712,6 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -1632111621 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: -71: This run will generate roughly 0 Mb of data 71: 71: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -285733,6 +285735,15 @@ 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: Setting the LD random seed to -1149239337 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285743,21 +285754,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.6 +71: Time: 0.000 0.000 184.1 71: (ns/day) (hour/ns) -71: Performance: 465.196 0.052 -71: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) +71: Performance: 515.488 0.047 +71: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -16810401 +71: Setting the LD random seed to 1559612351 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -285765,8 +285776,6 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 2 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -285799,26 +285808,30 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.6 +71: Time: 0.000 0.000 182.9 71: (ns/day) (hour/ns) -71: Performance: 508.972 0.047 -71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) +71: Performance: 535.285 0.045 +71: +71: This run will generate roughly 0 Mb of data +71: [ OK ] BondedInteractionsTest.TabulatedBondWorks (7 ms) 71: [ RUN ] BondedInteractionsTest.NormalAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -396365077 +71: Setting the LD random seed to -176160769 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Excluding 3 bonded neighbours molecule type 'butane' 71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: 71: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or 71: constraint to any other atom in the same moleculetype. Although @@ -285837,8 +285850,6 @@ 71: 71: There were 3 NOTEs 71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -71: 71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -285855,21 +285866,21 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.8 +71: Time: 0.000 0.000 184.0 71: (ns/day) (hour/ns) -71: Performance: 475.575 0.050 -71: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) +71: Performance: 483.829 0.050 +71: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 2023489531 +71: Setting the LD random seed to 2147474414 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -285911,27 +285922,18 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 53 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 184.9 +71: Time: 0.011 0.006 199.2 71: (ns/day) (hour/ns) -71: Performance: 515.488 0.047 -71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) -71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +71: Performance: 15.072 1.592 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -335593763 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: 71: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -285950,13 +285952,22 @@ 71: 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads 71: +71: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (11 ms) +71: [ RUN ] BondedInteractionsTest.NormalDihedralWorks +71: Setting the LD random seed to -17375426 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: +71: This run will generate roughly 0 Mb of data 71: 71: NOTE: The number of threads is not equal to the number of (logical) cpus 71: and the -pin option is set to auto: will not pin threads to cpus. @@ -285967,25 +285978,20 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 22 % of the run time was spent in pair search, +71: NOTE: 52 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 185.5 +71: Time: 0.011 0.006 199.3 71: (ns/day) (hour/ns) -71: Performance: 470.634 0.051 -71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) +71: Performance: 15.475 1.551 +71: [ OK ] BondedInteractionsTest.NormalDihedralWorks (10 ms) 71: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to -151035905 -71: -71: Generated 3 of the 3 non-bonded parameter combinations -71: -71: Excluding 3 bonded neighbours molecule type 'butane' 71: 71: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 71: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -285995,6 +286001,13 @@ 71: molecules in the same moleculetype definition by mistake. Run with -v to 71: get information for each atom. 71: +71: Setting the LD random seed to -1250990089 +71: +71: Generated 3 of the 3 non-bonded parameter combinations +71: +71: Excluding 3 bonded neighbours molecule type 'butane' +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 71: Number of degrees of freedom in T-Coupling group rest is 9.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -286004,11 +286017,9 @@ 71: 71: 71: There were 3 NOTEs -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: 71: This run will generate roughly 0 Mb of data -71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads @@ -286023,15 +286034,15 @@ 71: Reading frames from gro file 'A single butane', 4 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 183.9 +71: Time: 0.000 0.000 184.5 71: (ns/day) (hour/ns) -71: Performance: 541.686 0.044 +71: Performance: 519.925 0.046 71: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) -71: [----------] 6 tests from BondedInteractionsTest (24 ms total) +71: [----------] 6 tests from BondedInteractionsTest (42 ms total) 71: 71: [----------] 2 tests from BoxDeformationTest 71: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -286049,17 +286060,6 @@ 71: For a correct single-point energy evaluation with nsteps = 0, use 71: continuation = yes to avoid constraining the input coordinates. 71: -71: Setting the LD random seed to 1996304127 -71: -71: Generated 1 of the 1 non-bonded parameter combinations -71: -71: Excluding 1 bonded neighbours molecule type 'Argon' -71: -71: Setting gen_seed to -101548033 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group rest is 33.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -286077,17 +286077,15 @@ 71: starting mdrun 'Argon' 71: 0 steps, 0.0 ps. 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 25 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.000 0.000 155.6 +71: Time: 0.000 0.000 161.1 71: (ns/day) (hour/ns) -71: Performance: 1103.159 0.022 +71: Performance: 1271.536 0.019 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) -71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances -71: +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 @@ -286096,7 +286094,20 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -1107466849 +71: Setting the LD random seed to 436066295 +71: +71: Generated 1 of the 1 non-bonded parameter combinations +71: +71: Excluding 1 bonded neighbours molecule type 'Argon' +71: +71: Setting gen_seed to 2100664781 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data +71: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) +71: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances +71: Setting the LD random seed to -1309082753 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286133,17 +286144,17 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 1 % of the run time was spent in domain decomposition, -71: 11 % of the run time was spent in pair search, +71: NOTE: 2 % of the run time was spent in domain decomposition, +71: 10 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.077 0.039 199.8 +71: Time: 0.081 0.041 199.6 71: (ns/day) (hour/ns) -71: Performance: 93.836 0.256 +71: Performance: 89.012 0.270 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1332 ms) -71: [----------] 2 tests from BoxDeformationTest (1336 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1297 ms) +71: [----------] 2 tests from BoxDeformationTest (1302 ms total) 71: 71: [----------] 1 test from PositionRestraintCommTest 71: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -286157,7 +286168,7 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (10) 71: -71: Setting the LD random seed to -1167667550 +71: Setting the LD random seed to 2143234621 71: 71: Generated 330891 of the 330891 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 @@ -286204,8 +286215,6 @@ 71: Chain0: 2.207 2.168 7.330 71: Chain1: 2.228 2.186 2.401 71: -71: This run will generate roughly 1 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 71: Removing center of mass motion in the presence of position restraints 71: might cause artifacts. When you are using position restraints to @@ -286215,6 +286224,8 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: This run will generate roughly 1 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 71: @@ -286235,12 +286246,12 @@ 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.306 0.153 199.9 +71: Time: 0.340 0.170 199.9 71: (ns/day) (hour/ns) -71: Performance: 12.421 1.932 +71: Performance: 11.191 2.145 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (335 ms) -71: [----------] 1 test from PositionRestraintCommTest (335 ms total) +71: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (396 ms) +71: [----------] 1 test from PositionRestraintCommTest (396 ms total) 71: 71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -286249,7 +286260,7 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -125055321 +71: Setting the LD random seed to 2146276047 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -286269,6 +286280,12 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -286278,12 +286295,6 @@ 71: 71: There were 3 NOTEs 71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: 71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used @@ -286303,13 +286314,13 @@ 71: Core t (s) Wall t (s) (%) 71: Time: 0.005 0.003 196.6 71: (ns/day) (hour/ns) -71: Performance: 166.523 0.144 +71: Performance: 165.187 0.145 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -1619042321 +71: Setting the LD random seed to -75513893 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -286361,9 +286372,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 194.3 +71: Time: 0.004 0.002 195.6 71: (ns/day) (hour/ns) -71: Performance: 223.862 0.107 +71: Performance: 223.807 0.107 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -286371,14 +286382,14 @@ 71: 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23524 ms) +71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23501 ms) 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -1342730313 +71: Setting the LD random seed to -1386223625 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -286395,14 +286406,6 @@ 71: 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: -71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: @@ -286414,6 +286417,14 @@ 71: 71: 71: There were 3 NOTEs +71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286430,15 +286441,15 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.005 0.003 196.7 +71: Time: 0.005 0.003 196.6 71: (ns/day) (hour/ns) -71: Performance: 169.324 0.142 +71: Performance: 172.500 0.139 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -37757985 +71: Setting the LD random seed to -354558977 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations @@ -286458,6 +286469,14 @@ 71: Number of degrees of freedom in T-Coupling group rest is 54.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 71: +71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +71: Calculating fourier grid dimensions for X Y Z +71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +71: +71: Estimate for the relative computational load of the PME mesh part: 0.95 +71: +71: This run will generate roughly 0 Mb of data +71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 71: The optimal PME mesh load for parallel simulations is below 0.5 71: and for highly parallel simulations between 0.25 and 0.33, @@ -286466,14 +286485,6 @@ 71: 71: 71: There were 3 NOTEs -71: -71: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -71: Calculating fourier grid dimensions for X Y Z -71: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -71: -71: Estimate for the relative computational load of the PME mesh part: 0.95 -71: -71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 71: Can not increase nstlist because an NVE ensemble is used @@ -286492,9 +286503,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 195.8 +71: Time: 0.004 0.002 195.7 71: (ns/day) (hour/ns) -71: Performance: 216.428 0.111 +71: Performance: 220.968 0.109 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -286502,7 +286513,7 @@ 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (27 ms) -71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23552 ms total) +71: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23529 ms total) 71: 71: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 71: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -286511,12 +286522,18 @@ 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -2017996833 +71: Setting the LD random seed to -17499393 71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: turning H bonds into constraints... +71: +71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' 71: Pull group 1 'FirstWaterMolecule' has 3 atoms 71: Pull group 2 'SecondWaterMolecule' has 3 atoms 71: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -286526,15 +286543,9 @@ 71: 2 3 5 1.112 nm 1.000 nm 71: 71: There was 1 NOTE -71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: turning H bonds into constraints... -71: -71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2.gro' 71: 71: This run will generate roughly 0 Mb of data +71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process 71: Using 2 OpenMP threads @@ -286550,20 +286561,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 187.8 +71: Time: 0.001 0.001 186.9 71: (ns/day) (hour/ns) -71: Performance: 729.738 0.033 +71: Performance: 789.516 0.030 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 71: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 71: < 0 71: -71: Setting the LD random seed to -4784385 +71: Setting the LD random seed to 506945487 +71: Generating 1-4 interactions: fudge = 0.5 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: @@ -286599,9 +286610,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 189.2 +71: Time: 0.001 0.001 187.7 71: (ns/day) (hour/ns) -71: Performance: 662.501 0.036 +71: Performance: 731.506 0.033 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 @@ -286687,16 +286698,13 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.7 +71: Time: 0.002 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 805.903 0.030 +71: Performance: 908.493 0.026 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (9 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (8 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -286739,14 +286747,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -286756,6 +286756,14 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286772,9 +286780,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 187.7 +71: Time: 0.002 0.001 191.3 71: (ns/day) (hour/ns) -71: Performance: 1044.345 0.023 +71: Performance: 923.673 0.026 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (8 ms) @@ -286789,8 +286797,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -286821,14 +286829,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -286838,6 +286838,14 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286854,12 +286862,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.9 +71: Time: 0.002 0.001 193.4 71: (ns/day) (hour/ns) -71: Performance: 698.542 0.034 +71: Performance: 703.362 0.034 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (9 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (8 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -286871,10 +286879,10 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: +71: Generating 1-4 interactions: fudge = 0.5 71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations -71: Generating 1-4 interactions: fudge = 0.5 71: 71: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 71: @@ -286903,14 +286911,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -286920,6 +286920,14 @@ 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -286936,12 +286944,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.8 +71: Time: 0.002 0.001 192.4 71: (ns/day) (hour/ns) -71: Performance: 822.570 0.029 +71: Performance: 902.460 0.027 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (9 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (8 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -286953,8 +286961,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -286984,23 +286992,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 5 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287017,12 +287025,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.3 +71: Time: 0.002 0.001 191.8 71: (ns/day) (hour/ns) -71: Performance: 729.967 0.033 +71: Performance: 865.346 0.028 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (9 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (8 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 71: ./src/programs/mdrun/tests/freezegroups.cpp:209: Skipped 71: Parrinello-Rahman is not implemented in md-vv. @@ -287038,8 +287046,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287049,8 +287057,6 @@ 71: 71: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 71: -71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -71: 71: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: There are 5 atoms that are fully frozen and part of COMM removal 71: group(s), removing these atoms from the COMM removal group(s) @@ -287064,13 +287070,7 @@ 71: 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: -71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data +71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287081,6 +287081,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -287098,12 +287106,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.7 +71: Time: 0.002 0.001 192.9 71: (ns/day) (hour/ns) -71: Performance: 743.784 0.032 +71: Performance: 869.963 0.028 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (12 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (10 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -287115,8 +287123,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287175,9 +287183,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.3 +71: Time: 0.002 0.001 190.1 71: (ns/day) (hour/ns) -71: Performance: 886.516 0.027 +71: Performance: 815.577 0.029 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (11 ms) @@ -287192,8 +287200,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287218,14 +287226,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287235,6 +287235,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 71: @@ -287252,9 +287260,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.3 +71: Time: 0.002 0.001 192.6 71: (ns/day) (hour/ns) -71: Performance: 908.493 0.026 +71: Performance: 874.629 0.027 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (11 ms) @@ -287269,8 +287277,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287293,14 +287301,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287310,6 +287310,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -287327,12 +287335,12 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.0 +71: Time: 0.002 0.001 191.5 71: (ns/day) (hour/ns) -71: Performance: 939.640 0.026 +71: Performance: 938.559 0.026 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (24 ms) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (23 ms) 71: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -287344,8 +287352,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287368,14 +287376,6 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: -71: This run will generate roughly 0 Mb of data -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. @@ -287385,6 +287385,14 @@ 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -287402,9 +287410,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 192.0 +71: Time: 0.002 0.001 191.9 71: (ns/day) (hour/ns) -71: Performance: 898.482 0.027 +71: Performance: 910.522 0.026 71: 71: 71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (23 ms) @@ -287419,8 +287427,8 @@ 71: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: Setting nstcalcenergy (100) equal to nstenergy (4) 71: -71: Generated 2145 of the 2145 non-bonded parameter combinations 71: Generating 1-4 interactions: fudge = 0.5 +71: Generated 2145 of the 2145 non-bonded parameter combinations 71: 71: Generated 2145 of the 2145 1-4 parameter combinations 71: @@ -287443,23 +287451,23 @@ 71: 71: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 71: -71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -71: -71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -71: -71: Note that mdrun will redetermine rlist based on the actual pair-list setup -71: 71: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 71: You are using a plain Coulomb cut-off, which might produce artifacts. 71: You might want to consider using PME electrostatics. 71: 71: 71: -71: This run will generate roughly 0 Mb of data -71: 71: There were 4 NOTEs 71: 71: There was 1 WARNING +71: +71: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +71: +71: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +71: +71: Note that mdrun will redetermine rlist based on the actual pair-list setup +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 71: @@ -287477,13 +287485,13 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 194.2 +71: Time: 0.002 0.001 191.8 71: (ns/day) (hour/ns) -71: Performance: 640.639 0.037 +71: Performance: 916.664 0.026 71: 71: -71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (24 ms) -71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (155 ms total) +71: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (23 ms) +71: [----------] 12 tests from FreezeWorks/FreezeGroupTest (147 ms total) 71: 71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -287506,6 +287514,14 @@ 71: Generated 3 of the 3 non-bonded parameter combinations 71: 71: Generated 3 of the 3 1-4 parameter combinations +71: +71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: Setting gen_seed to 1736179519 +71: +71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -287514,14 +287530,6 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: Excluding 2 bonded neighbours molecule type 'SOL' -71: -71: Setting gen_seed to -44182273 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287537,13 +287545,10 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 189.1 +71: Time: 0.001 0.001 188.9 71: (ns/day) (hour/ns) -71: Performance: 2795.963 0.009 +71: Performance: 2892.675 0.008 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (4 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 @@ -287568,6 +287573,10 @@ 71: Generated 3 of the 3 1-4 parameter combinations 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' +71: +71: Setting gen_seed to 534766823 +71: +71: Velocities were taken from a Maxwell distribution at 0 K 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected @@ -287576,10 +287585,6 @@ 71: 71: There were 3 NOTEs 71: -71: Setting gen_seed to -4440610 -71: -71: Velocities were taken from a Maxwell distribution at 0 K -71: 71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used @@ -287597,9 +287602,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 188.7 +71: Time: 0.001 0.001 189.4 71: (ns/day) (hour/ns) -71: Performance: 2747.675 0.009 +71: Performance: 2865.985 0.008 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 @@ -287625,11 +287630,9 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -536871297 +71: Setting gen_seed to -2118392004 71: 71: Velocities were taken from a Maxwell distribution at 0 K -71: -71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -287638,6 +287641,8 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs +71: +71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -287654,9 +287659,9 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 189.3 +71: Time: 0.001 0.001 190.3 71: (ns/day) (hour/ns) -71: Performance: 2593.631 0.009 +71: Performance: 2690.999 0.009 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) 71: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 @@ -287682,9 +287687,11 @@ 71: 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: -71: Setting gen_seed to -163893 +71: Setting gen_seed to -402719251 71: 71: Velocities were taken from a Maxwell distribution at 0 K +71: +71: This run will generate roughly 0 Mb of data 71: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 71: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 71: Net Acceleration in X direction, will not be corrected @@ -287692,8 +287699,6 @@ 71: Net Acceleration in Z direction, will not be corrected 71: 71: There were 3 NOTEs -71: -71: This run will generate roughly 0 Mb of data 71: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 71: Can not increase nstlist because verlet-buffer-tolerance is not set or used 71: Using 1 MPI process @@ -287709,23 +287714,20 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 16 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.001 192.0 +71: Time: 0.001 0.001 189.9 71: (ns/day) (hour/ns) -71: Performance: 2224.755 0.011 +71: Performance: 2671.164 0.009 71: 71: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) -71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (17 ms total) +71: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (16 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 29 tests from 8 test suites ran. (25974 ms total) +71: [==========] 29 tests from 8 test suites ran. (25881 ms total) 71: [ PASSED ] 28 tests. 71: [ SKIPPED ] 1 test, listed below: 71: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -71/96 Test #71: MdrunTestsOneRank ............................ Passed 26.16 sec +71/96 Test #71: MdrunTestsOneRank ............................ Passed 26.07 sec test 72 Start 72: MdrunTestsTwoRanks @@ -287736,7 +287738,7 @@ 72: [----------] Global test environment set-up. 72: [----------] 1 test from CompelTest 72: [ RUN ] CompelTest.SwapCanRun -72: Setting the LD random seed to -185716353 +72: Setting the LD random seed to -4498437 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -287775,6 +287777,8 @@ 72: Swap group 'CL-' contains 19 atoms. 72: Number of degrees of freedom in T-Coupling group System is 27869.00 72: +72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to @@ -287789,8 +287793,6 @@ 72: 72: There were 2 NOTEs 72: -72: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -72: 72: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm 72: 72: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm @@ -287823,19 +287825,19 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.7%. -72: The balanceable part of the MD step is 28%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.2%. +72: Average load imbalance: 1.2%. +72: The balanceable part of the MD step is 24%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.3%. 72: 72: -72: NOTE: 20 % of the run time was spent in domain decomposition, -72: 25 % of the run time was spent in pair search, +72: NOTE: 6 % of the run time was spent in domain decomposition, +72: 32 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.647 0.162 399.7 +72: Time: 0.521 0.130 399.7 72: (ns/day) (hour/ns) -72: Performance: 8.003 2.999 +72: Performance: 9.949 2.412 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 72: @@ -287860,15 +287862,15 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 20 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.395 0.099 399.7 +72: Time: 0.356 0.089 399.6 72: (ns/day) (hour/ns) -72: Performance: 13.110 1.831 -72: [ OK ] CompelTest.SwapCanRun (564 ms) -72: [----------] 1 test from CompelTest (568 ms total) +72: Performance: 14.540 1.651 +72: [ OK ] CompelTest.SwapCanRun (465 ms) +72: [----------] 1 test from CompelTest (465 ms total) 72: 72: [----------] 6 tests from BondedInteractionsTest 72: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -287877,14 +287879,12 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1408687023 +72: Setting the LD random seed to -39224579 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: 72: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -287893,6 +287893,8 @@ 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -287901,9 +287903,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -287919,22 +287921,25 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 48 % of the run time was spent in domain decomposition, -72: 35 % of the run time was spent in pair search, +72: NOTE: 17 % of the run time was spent in domain decomposition, +72: 13 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 5 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.059 0.015 399.3 +72: Time: 0.001 0.000 376.7 72: (ns/day) (hour/ns) -72: Performance: 5.855 4.099 -72: [ OK ] BondedInteractionsTest.NormalBondWorks (29 ms) +72: Performance: 346.286 0.069 +72: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -16994305 +72: Setting the LD random seed to -333467 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -287942,6 +287947,8 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: +72: This run will generate roughly 0 Mb of data +72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 2 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -287958,8 +287965,6 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used @@ -287976,21 +287981,33 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 47 % of the run time was spent in domain decomposition, -72: 35 % of the run time was spent in pair search, +72: NOTE: 23 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 5 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.058 0.015 399.4 +72: Time: 0.001 0.000 364.3 72: (ns/day) (hour/ns) -72: Performance: 5.924 4.051 -72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (28 ms) +72: Performance: 326.770 0.073 +72: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 72: [ RUN ] BondedInteractionsTest.NormalAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to 103772123 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288019,43 +288036,35 @@ 72: and the -pin option is set to auto: will not pin threads to cpus. 72: This can lead to significant performance degradation. 72: Consider using -pin on (and -pinoffset in case you run multiple jobs). -72: Setting the LD random seed to 1006435711 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: -72: This run will generate roughly 0 Mb of data 72: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro' 72: 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 47 % of the run time was spent in domain decomposition, -72: 35 % of the run time was spent in pair search, +72: NOTE: 19 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: +72: NOTE: 6 % of the run time was spent communicating energies, +72: you might want to increase some nst* mdp options +72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.058 0.015 399.4 +72: Time: 0.001 0.000 369.7 72: (ns/day) (hour/ns) -72: Performance: 5.924 4.051 -72: [ OK ] BondedInteractionsTest.NormalAngleWorks (26 ms) +72: Performance: 356.857 0.067 +72: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 72: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 468189094 +72: Setting the LD random seed to -2761537 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288064,6 +288073,8 @@ 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -288072,9 +288083,9 @@ 72: buffer of 10%. Check your energy drift! 72: 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288090,29 +288101,27 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 47 % of the run time was spent in domain decomposition, -72: 35 % of the run time was spent in pair search, +72: NOTE: 21 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.058 0.015 399.3 +72: Time: 0.001 0.000 374.3 72: (ns/day) (hour/ns) -72: Performance: 5.923 4.052 -72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (26 ms) +72: Performance: 354.934 0.068 +72: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 72: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to -34079825 +72: Setting the LD random seed to -335581456 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Excluding 3 bonded neighbours molecule type 'butane' 72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: 72: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or 72: constraint to any other atom in the same moleculetype. Although @@ -288121,6 +288130,8 @@ 72: molecules in the same moleculetype definition by mistake. Run with -v to 72: get information for each atom. 72: +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero 72: Number of degrees of freedom in T-Coupling group rest is 9.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: @@ -288147,19 +288158,30 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 45 % of the run time was spent in domain decomposition, -72: 34 % of the run time was spent in pair search, +72: NOTE: 18 % of the run time was spent in domain decomposition, +72: 12 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.061 0.015 399.3 +72: Time: 0.001 0.000 371.5 72: (ns/day) (hour/ns) -72: Performance: 5.680 4.225 +72: Performance: 348.617 0.069 +72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) +72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: +72: Setting the LD random seed to -224462161 +72: +72: Generated 3 of the 3 non-bonded parameter combinations +72: +72: Excluding 3 bonded neighbours molecule type 'butane' +72: +72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero +72: +72: This run will generate roughly 0 Mb of data 72: 72: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 72: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -288176,17 +288198,6 @@ 72: NVE simulation with an initial temperature of zero: will use a Verlet 72: buffer of 10%. Check your energy drift! 72: -72: [ OK ] BondedInteractionsTest.NormalDihedralWorks (28 ms) -72: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks -72: Setting the LD random seed to -33687830 -72: -72: Generated 3 of the 3 non-bonded parameter combinations -72: -72: Excluding 3 bonded neighbours molecule type 'butane' -72: -72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/butane1.gro', all velocities are zero -72: -72: This run will generate roughly 0 Mb of data 72: 72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -288204,16 +288215,16 @@ 72: Reading frames from gro file 'A single butane', 4 atoms. 72: Reading frame 0 time 0.000 Last frame 0 time 0.000 72: -72: NOTE: 45 % of the run time was spent in domain decomposition, -72: 33 % of the run time was spent in pair search, +72: NOTE: 26 % of the run time was spent in domain decomposition, +72: 11 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.061 0.015 399.3 +72: Time: 0.001 0.000 374.9 72: (ns/day) (hour/ns) -72: Performance: 5.642 4.254 -72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (28 ms) -72: [----------] 6 tests from BondedInteractionsTest (171 ms total) +72: Performance: 333.998 0.072 +72: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +72: [----------] 6 tests from BondedInteractionsTest (27 ms total) 72: 72: [----------] 2 tests from BoxDeformationTest 72: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -288231,21 +288242,21 @@ 72: For a correct single-point energy evaluation with nsteps = 0, use 72: continuation = yes to avoid constraining the input coordinates. 72: -72: Setting the LD random seed to 1337450127 +72: Setting the LD random seed to 2146203645 72: 72: Generated 1 of the 1 non-bonded parameter combinations 72: 72: Excluding 1 bonded neighbours molecule type 'Argon' 72: -72: Setting gen_seed to 1610611583 +72: Setting gen_seed to 1473640372 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: Number of degrees of freedom in T-Coupling group rest is 33.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 72: -72: This run will generate roughly 0 Mb of data -72: 72: There were 3 NOTEs +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -288259,16 +288270,16 @@ 72: starting mdrun 'Argon' 72: 0 steps, 0.0 ps. 72: -72: NOTE: 38 % of the run time was spent in domain decomposition, -72: 33 % of the run time was spent in pair search, +72: NOTE: 29 % of the run time was spent in domain decomposition, +72: 18 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.062 0.016 398.3 +72: Time: 0.001 0.000 298.6 72: (ns/day) (hour/ns) -72: Performance: 11.079 2.166 +72: Performance: 902.585 0.027 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (29 ms) +72: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 72: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -288279,7 +288290,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to 1072692735 +72: Setting the LD random seed to 912116223 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288319,18 +288330,18 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.4%. -72: The balanceable part of the MD step is 64%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.2%. +72: Average load imbalance: 0.7%. +72: The balanceable part of the MD step is 46%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.3%. 72: 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.090 0.022 399.0 +72: Time: 0.131 0.033 398.5 72: (ns/day) (hour/ns) -72: Performance: 161.584 0.149 +72: Performance: 110.121 0.218 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1509 ms) -72: [----------] 2 tests from BoxDeformationTest (1538 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1295 ms) +72: [----------] 2 tests from BoxDeformationTest (1299 ms total) 72: 72: [----------] 1 test from PositionRestraintCommTest 72: [ RUN ] PositionRestraintCommTest.PositionRestraintsTwoCOMs @@ -288344,7 +288355,7 @@ 72: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Setting nstcalcenergy (100) equal to nstenergy (10) 72: -72: Setting the LD random seed to -274240166 +72: Setting the LD random seed to 2147411639 72: 72: Generated 330891 of the 330891 non-bonded parameter combinations 72: Generating 1-4 interactions: fudge = 0.5 @@ -288391,8 +288402,6 @@ 72: Chain0: 2.207 2.168 7.330 72: Chain1: 2.228 2.186 2.401 72: -72: This run will generate roughly 1 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs_input.mdp]: 72: Removing center of mass motion in the presence of position restraints 72: might cause artifacts. When you are using position restraints to @@ -288402,6 +288411,8 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: This run will generate roughly 1 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 10 to 20, rlist from 0.965 to 1.066 72: @@ -288418,19 +288429,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 12 % of the run time was spent in pair search, +72: NOTE: 11 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: NOTE: 10 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.480 0.120 399.7 +72: Time: 0.496 0.124 399.7 72: (ns/day) (hour/ns) -72: Performance: 15.841 1.515 +72: Performance: 15.332 1.565 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PositionRestraintCommTest_PositionRestraintsTwoCOMs.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (313 ms) -72: [----------] 1 test from PositionRestraintCommTest (313 ms total) +72: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Last energy frame read 1 time 0.020 [ OK ] PositionRestraintCommTest.PositionRestraintsTwoCOMs (348 ms) +72: [----------] 1 test from PositionRestraintCommTest (348 ms total) 72: 72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -288439,22 +288450,22 @@ 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 2112287711 +72: Setting the LD random seed to -39978145 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations 72: 72: Generated 2211 of the 2211 1-4 parameter combinations 72: -72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -72: -72: turning H bonds into constraints... -72: 72: NOTE 2 [file ala.top, line 256]: 72: For energy conservation with LINCS, lincs_iter should be 2 or larger. 72: 72: 72: +72: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +72: +72: turning H bonds into constraints... +72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/ala.gro' 72: Number of degrees of freedom in T-Coupling group rest is 54.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -288490,19 +288501,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 10 % of the run time was spent communicating energies, +72: NOTE: 11 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.009 0.002 390.1 +72: Time: 0.008 0.002 389.6 72: (ns/day) (hour/ns) -72: Performance: 181.995 0.132 +72: Performance: 202.655 0.118 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1145343317 +72: Setting the LD random seed to -80240642 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -288557,15 +288568,15 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.007 0.002 387.6 +72: Time: 0.007 0.002 387.0 72: (ns/day) (hour/ns) -72: Performance: 248.092 0.097 +72: Performance: 255.311 0.094 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) -72: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +72: trr version: GMX_trn_file (single precision) 72: 72: 72: @@ -288574,14 +288585,14 @@ 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23455 ms) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (23509 ms) 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -419578381 +72: Setting the LD random seed to -92472001 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -288632,19 +288643,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 10 % of the run time was spent communicating energies, +72: NOTE: 11 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.009 0.002 390.6 +72: Time: 0.008 0.002 389.0 72: (ns/day) (hour/ns) -72: Performance: 191.963 0.125 +72: Performance: 212.844 0.113 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to -1074151945 +72: Setting the LD random seed to -291545089 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 2211 of the 2211 non-bonded parameter combinations @@ -288697,37 +288708,37 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 14 % of the run time was spent communicating energies, +72: NOTE: 15 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.007 0.002 387.6 +72: Time: 0.007 0.002 386.7 72: (ns/day) (hour/ns) -72: Performance: 255.131 0.094 +72: Performance: 251.170 0.096 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: 72: 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 72: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (27 ms) -72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23483 ms total) +72: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (23536 ms total) 72: 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 72: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: +72: Setting the LD random seed to -583444549 72: Generating 1-4 interactions: fudge = 0.5 -72: Setting the LD random seed to 1610175451 72: 72: Generated 3 of the 3 non-bonded parameter combinations 72: @@ -288768,15 +288779,15 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 373.4 +72: Time: 0.003 0.001 373.7 72: (ns/day) (hour/ns) -72: Performance: 630.349 0.038 +72: Performance: 634.877 0.038 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 72: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 72: < 0 72: -72: Setting the LD random seed to 2096230376 +72: Setting the LD random seed to -1644699653 72: Generating 1-4 interactions: fudge = 0.5 72: 72: Generated 3 of the 3 non-bonded parameter combinations @@ -288820,27 +288831,27 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 374.6 +72: Time: 0.003 0.001 375.4 72: (ns/day) (hour/ns) -72: Performance: 578.894 0.041 +72: Performance: 578.340 0.041 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 72: 72: 72: -72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSiOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -72: ngleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 72: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -72: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) +72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (10 ms) 72: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (10 ms total) 72: 72: [----------] 12 tests from FreezeWorks/FreezeGroupTest 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 -72: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 72: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 72: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -288917,22 +288928,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 7.3%. -72: The balanceable part of the MD step is 51%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.7%. +72: Average load imbalance: 0.7%. +72: The balanceable part of the MD step is 55%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.4%. 72: 72: -72: NOTE: 14 % of the run time was spent in domain decomposition, -72: 6 % of the run time was spent in pair search, +72: NOTE: 13 % of the run time was spent in domain decomposition, +72: 5 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: 72: NOTE: 19 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 383.2 +72: Time: 0.004 0.001 377.8 72: (ns/day) (hour/ns) -72: Performance: 704.502 0.034 +72: Performance: 699.891 0.034 72: 72: 72: @@ -289015,22 +289026,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 7.4%. -72: The balanceable part of the MD step is 49%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.6%. +72: Average load imbalance: 5.9%. +72: The balanceable part of the MD step is 51%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.0%. 72: 72: 72: NOTE: 14 % of the run time was spent in domain decomposition, -72: 6 % of the run time was spent in pair search, +72: 5 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 19 % of the run time was spent communicating energies, +72: NOTE: 20 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 381.8 +72: Time: 0.004 0.001 380.7 72: (ns/day) (hour/ns) -72: Performance: 716.732 0.033 +72: Performance: 728.093 0.033 72: 72: 72: @@ -289114,9 +289125,9 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 7.4%. -72: The balanceable part of the MD step is 48%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.5%. +72: Average load imbalance: 6.4%. +72: The balanceable part of the MD step is 50%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 3.2%. 72: 72: 72: NOTE: 14 % of the run time was spent in domain decomposition, @@ -289127,9 +289138,9 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 381.8 +72: Time: 0.004 0.001 380.4 72: (ns/day) (hour/ns) -72: Performance: 711.107 0.034 +72: Performance: 728.011 0.033 72: 72: 72: @@ -289213,22 +289224,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 6.9%. -72: The balanceable part of the MD step is 53%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 3.7%. +72: Average load imbalance: 4.7%. +72: The balanceable part of the MD step is 56%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 2.6%. 72: 72: -72: NOTE: 11 % of the run time was spent in domain decomposition, -72: 4 % of the run time was spent in pair search, +72: NOTE: 12 % of the run time was spent in domain decomposition, +72: 5 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 30 % of the run time was spent communicating energies, +72: NOTE: 25 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.005 0.001 386.9 +72: Time: 0.005 0.001 384.4 72: (ns/day) (hour/ns) -72: Performance: 552.140 0.043 +72: Performance: 662.097 0.036 72: 72: 72: @@ -289276,14 +289287,6 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 246.451 K 72: -72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289293,6 +289296,14 @@ 72: There were 5 NOTEs 72: 72: There was 1 WARNING +72: +72: Calculated rlist for 1x1 atom pair-list as 0.755 nm, buffer size 0.055 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.749 nm, buffer size 0.049 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289311,22 +289322,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 5.0%. +72: Average load imbalance: 4.1%. 72: The balanceable part of the MD step is 56%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 2.8%. +72: Part of the total run time spent waiting due to load imbalance: 2.3%. 72: 72: 72: NOTE: 12 % of the run time was spent in domain decomposition, 72: 5 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 26 % of the run time was spent communicating energies, +72: NOTE: 27 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.005 0.001 383.5 +72: Time: 0.004 0.001 382.9 72: (ns/day) (hour/ns) -72: Performance: 653.213 0.037 +72: Performance: 670.192 0.036 72: 72: 72: @@ -289404,13 +289415,13 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 18 % of the run time was spent communicating energies, +72: NOTE: 19 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 384.5 +72: Time: 0.004 0.001 383.2 72: (ns/day) (hour/ns) -72: Performance: 714.378 0.034 +72: Performance: 756.551 0.032 72: 72: 72: @@ -289438,8 +289449,6 @@ 72: 72: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/alanine_vacuo.gro' 72: -72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -72: 72: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: There are 5 atoms that are fully frozen and part of COMM removal 72: group(s), removing these atoms from the COMM removal group(s) @@ -289453,13 +289462,7 @@ 72: 72: Number of degrees of freedom in T-Coupling group System is 33.00 72: -72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data +72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -289470,6 +289473,14 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -289486,13 +289497,13 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 18 % of the run time was spent communicating energies, +72: NOTE: 20 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 382.7 +72: Time: 0.004 0.001 382.1 72: (ns/day) (hour/ns) -72: Performance: 716.024 0.034 +72: Performance: 736.228 0.033 72: 72: 72: @@ -289535,14 +289546,6 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: -72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289552,6 +289555,14 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 72: @@ -289572,14 +289583,14 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 382.8 +72: Time: 0.004 0.001 381.6 72: (ns/day) (hour/ns) -72: Performance: 716.732 0.033 +72: Performance: 744.803 0.032 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (11 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (12 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -289615,14 +289626,6 @@ 72: 72: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 72: -72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -72: -72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -72: -72: Note that mdrun will redetermine rlist based on the actual pair-list setup -72: -72: This run will generate roughly 0 Mb of data -72: 72: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 72: You are using a plain Coulomb cut-off, which might produce artifacts. 72: You might want to consider using PME electrostatics. @@ -289632,6 +289635,14 @@ 72: There were 4 NOTEs 72: 72: There was 1 WARNING +72: +72: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +72: +72: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +72: +72: Note that mdrun will redetermine rlist based on the actual pair-list setup +72: +72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 72: @@ -289654,12 +289665,12 @@ 72: Core t (s) Wall t (s) (%) 72: Time: 0.004 0.001 382.6 72: (ns/day) (hour/ns) -72: Performance: 740.827 0.032 +72: Performance: 791.336 0.030 72: 72: 72: 72: -72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (26 ms) +72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (24 ms) 72: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -289732,9 +289743,9 @@ 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 381.4 +72: Time: 0.004 0.001 381.1 72: (ns/day) (hour/ns) -72: Performance: 760.786 0.032 +72: Performance: 793.743 0.030 72: 72: 72: @@ -289808,19 +289819,19 @@ 72: 72: Writing final coordinates. 72: -72: NOTE: 21 % of the run time was spent communicating energies, +72: NOTE: 22 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.004 0.001 381.3 +72: Time: 0.004 0.001 379.6 72: (ns/day) (hour/ns) -72: Performance: 777.471 0.031 +72: Performance: 801.546 0.030 72: 72: 72: 72: 72: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (24 ms) -72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (159 ms total) +72: [----------] 12 tests from FreezeWorks/FreezeGroupTest (157 ms total) 72: 72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -289846,9 +289857,11 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 1933434807 +72: Setting gen_seed to -2695717 72: 72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -289857,8 +289870,6 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because an NVE ensemble is used 72: Using 2 MPI processes @@ -289877,22 +289888,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 0.5%. -72: The balanceable part of the MD step is 41%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.2%. +72: Average load imbalance: 0.2%. +72: The balanceable part of the MD step is 42%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.1%. 72: 72: -72: NOTE: 14 % of the run time was spent in domain decomposition, +72: NOTE: 13 % of the run time was spent in domain decomposition, 72: 7 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 24 % of the run time was spent communicating energies, +72: NOTE: 26 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 379.9 +72: Time: 0.003 0.001 377.9 72: (ns/day) (hour/ns) -72: Performance: 2015.755 0.012 +72: Performance: 2027.030 0.012 72: 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (5 ms) @@ -289919,9 +289930,11 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to 1694474231 +72: Setting gen_seed to -436535809 72: 72: Velocities were taken from a Maxwell distribution at 0 K +72: +72: This run will generate roughly 0 Mb of data 72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 72: Net Acceleration in X direction, will not be corrected @@ -289929,8 +289942,6 @@ 72: Net Acceleration in Z direction, will not be corrected 72: 72: There were 3 NOTEs -72: -72: This run will generate roughly 0 Mb of data 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes @@ -289949,25 +289960,25 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.5%. -72: The balanceable part of the MD step is 43%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.6%. +72: Average load imbalance: 0.4%. +72: The balanceable part of the MD step is 40%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. 72: 72: -72: NOTE: 13 % of the run time was spent in domain decomposition, +72: NOTE: 14 % of the run time was spent in domain decomposition, 72: 7 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 25 % of the run time was spent communicating energies, +72: NOTE: 24 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 379.5 +72: Time: 0.003 0.001 378.3 72: (ns/day) (hour/ns) -72: Performance: 1992.663 0.012 +72: Performance: 2059.997 0.012 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (5 ms) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (4 ms) 72: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 72: 72: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -289991,7 +290002,7 @@ 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -201461964 +72: Setting gen_seed to -1319174441 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: @@ -290022,22 +290033,22 @@ 72: 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. -72: Average load imbalance: 1.8%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. -72: Part of the total run time spent waiting due to load imbalance: 0.8%. +72: Average load imbalance: 0.4%. +72: The balanceable part of the MD step is 47%, load imbalance is computed from this. +72: Part of the total run time spent waiting due to load imbalance: 0.2%. 72: 72: -72: NOTE: 14 % of the run time was spent in domain decomposition, +72: NOTE: 12 % of the run time was spent in domain decomposition, 72: 6 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 22 % of the run time was spent communicating energies, +72: NOTE: 23 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 380.9 +72: Time: 0.003 0.001 363.2 72: (ns/day) (hour/ns) -72: Performance: 1919.371 0.013 +72: Performance: 1852.067 0.013 72: 72: 72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (4 ms) @@ -290058,24 +290069,24 @@ 72: Setting nstcalcenergy (100) equal to nstenergy (4) 72: 72: Generating 1-4 interactions: fudge = 0.5 -72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -72: Net Acceleration in X direction, will not be corrected -72: Net Acceleration in Y direction, will not be corrected -72: Net Acceleration in Z direction, will not be corrected -72: -72: There were 3 NOTEs 72: Generated 3 of the 3 non-bonded parameter combinations 72: 72: Generated 3 of the 3 1-4 parameter combinations 72: 72: Excluding 2 bonded neighbours molecule type 'SOL' 72: -72: Setting gen_seed to -269623724 +72: Setting gen_seed to -1667605681 72: 72: Velocities were taken from a Maxwell distribution at 0 K 72: 72: This run will generate roughly 0 Mb of data +72: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +72: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +72: Net Acceleration in X direction, will not be corrected +72: Net Acceleration in Y direction, will not be corrected +72: Net Acceleration in Z direction, will not be corrected +72: +72: There were 3 NOTEs 72: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 72: Can not increase nstlist because verlet-buffer-tolerance is not set or used 72: Using 2 MPI processes @@ -290095,32 +290106,32 @@ 72: Dynamic load balancing report: 72: DLB was off during the run due to low measured imbalance. 72: Average load imbalance: 0.9%. -72: The balanceable part of the MD step is 45%, load imbalance is computed from this. +72: The balanceable part of the MD step is 44%, load imbalance is computed from this. 72: Part of the total run time spent waiting due to load imbalance: 0.4%. 72: 72: 72: NOTE: 13 % of the run time was spent in domain decomposition, -72: 7 % of the run time was spent in pair search, +72: 8 % of the run time was spent in pair search, 72: you might want to increase nstlist (this has no effect on accuracy) 72: -72: NOTE: 23 % of the run time was spent communicating energies, +72: NOTE: 24 % of the run time was spent communicating energies, 72: you might want to increase some nst* mdp options 72: 72: Core t (s) Wall t (s) (%) -72: Time: 0.003 0.001 381.3 +72: Time: 0.003 0.001 381.2 72: (ns/day) (hour/ns) -72: Performance: 1808.423 0.013 +72: Performance: 1870.657 0.013 72: 72: -72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (5 ms) -72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (21 ms total) +72: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (4 ms) +72: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (20 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 29 tests from 8 test suites ran. (26320 ms total) +72: [==========] 29 tests from 8 test suites ran. (25919 ms total) 72: [ PASSED ] 28 tests. 72: [ SKIPPED ] 1 test, listed below: 72: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 26.56 sec +72/96 Test #72: MdrunTestsTwoRanks ........................... Passed 26.11 sec test 73 Start 73: MdrunSingleRankAlgorithmsTests @@ -290162,7 +290173,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Alanine dipeptide in vacuo' 73: 200 steps, 0.4 ps. -73: Setting the LD random seed to -1109131409 +73: Setting the LD random seed to 936107519 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290197,11 +290208,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.020 0.010 199.2 +73: Time: 0.020 0.010 198.9 73: (ns/day) (hour/ns) -73: Performance: 3483.749 0.007 -73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (32 ms) -73: [----------] 1 test from DispersionCorrectionTest (32 ms total) +73: Performance: 3496.122 0.007 +73: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (40 ms) +73: [----------] 1 test from DispersionCorrectionTest (40 ms total) 73: 73: [----------] 1 test from OriresTest 73: [ RUN ] OriresTest.OriresCanRun @@ -290228,7 +290239,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 73: 10 steps, 0.0 ps. -73: Setting the LD random seed to 2012737471 +73: Setting the LD random seed to -1342308610 73: 73: Generated 2145 of the 2145 non-bonded parameter combinations 73: @@ -290257,11 +290268,11 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.006 0.003 197.5 +73: Time: 0.006 0.003 197.3 73: (ns/day) (hour/ns) -73: Performance: 600.975 0.040 -73: [ OK ] OriresTest.OriresCanRun (247 ms) -73: [----------] 1 test from OriresTest (247 ms total) +73: Performance: 597.955 0.040 +73: [ OK ] OriresTest.OriresCanRun (253 ms) +73: [----------] 1 test from OriresTest (253 ms total) 73: 73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -290293,7 +290304,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -1082654721 +73: Setting the LD random seed to -444858530 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -290314,13 +290325,13 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 0.019 0.010 199.1 +73: Time: 0.020 0.010 199.1 73: (ns/day) (hour/ns) -73: Performance: 465.054 0.052 +73: Performance: 457.792 0.052 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 73: -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39869 ms) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (39852 ms) 73: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 73: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 73: The supported numbers are > 1. @@ -290364,7 +290375,7 @@ 73: Consider using -pin on (and -pinoffset in case you run multiple jobs). 73: starting mdrun 'Dipoles' 73: 20 steps, 0.1 ps. -73: Setting the LD random seed to -780148741 +73: Setting the LD random seed to -65574274 73: 73: Generated 1 of the 1 non-bonded parameter combinations 73: @@ -290385,16 +290396,16 @@ 73: Core t (s) Wall t (s) (%) 73: Time: 0.010 0.005 198.5 73: (ns/day) (hour/ns) -73: Performance: 883.216 0.027 +73: Performance: 880.804 0.027 73: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 73: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16473 ms) -73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56343 ms total) +73: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (16427 ms) +73: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (56280 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 5 tests from 3 test suites ran. (56634 ms total) +73: [==========] 5 tests from 3 test suites ran. (56588 ms total) 73: [ PASSED ] 5 tests. -73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 56.71 sec +73/96 Test #73: MdrunSingleRankAlgorithmsTests ............... Passed 56.68 sec test 74 Start 74: Minimize1RankTests @@ -290465,7 +290476,7 @@ 74: Maximum force = 1.8629692e+02 on atom 13 74: Norm of force = 8.7721836e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (189 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (181 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -290530,7 +290541,7 @@ 74: Maximum force = 4.2726685e+02 on atom 13 74: Norm of force = 1.8452681e+02 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (134 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (132 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -290595,7 +290606,7 @@ 74: Maximum force = 9.9988691e+03 on atom 9 74: Norm of force = 4.6167015e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (49 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (47 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -290667,7 +290678,7 @@ 74: Maximum force = 7.4208760e+03 on atom 9 74: Norm of force = 3.5692977e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (48 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (47 ms) 74: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -290711,8 +290722,6 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: 74: COM removal frequency is set to (4). 74: Other settings require a global communication frequency of 100. @@ -290722,6 +290731,8 @@ 74: 74: 74: There were 5 NOTEs +74: +74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used 74: @@ -290779,6 +290790,14 @@ 74: NOTE 4 [file unknown]: 74: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 74: +74: +74: Cleaning up constraints and constant bonded interactions with virtual sites +74: +74: Removed 18 Angles with virtual sites, 21 left +74: +74: Removed 10 Proper Dih.s with virtual sites, 44 left +74: +74: Converted 15 Constraints with virtual sites to connections, 7 left 74: Number of degrees of freedom in T-Coupling group System is 23.00 74: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 74: @@ -290798,14 +290817,6 @@ 74: 74: There were 6 NOTEs 74: -74: Cleaning up constraints and constant bonded interactions with virtual sites -74: -74: Removed 18 Angles with virtual sites, 21 left -74: -74: Removed 10 Proper Dih.s with virtual sites, 44 left -74: -74: Converted 15 Constraints with virtual sites to connections, 7 left -74: 74: This run will generate roughly 0 Mb of data 74: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 74: Update groups can not be used for this system because an incompatible virtual site type is used @@ -290837,7 +290848,7 @@ 74: Norm of force = 7.9232004e+01 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (8 ms) -74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (439 ms total) +74: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (425 ms total) 74: 74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291066,7 +291077,7 @@ 74: Maximum force = 9.9704229e+03 on atom 9 74: Norm of force = 4.6227534e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (49 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (47 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291132,7 +291143,7 @@ 74: Maximum force = 7.5018242e+03 on atom 9 74: Norm of force = 3.6139019e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (47 ms) 74: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291149,8 +291160,8 @@ 74: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 74: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 74: -74: Generating 1-4 interactions: fudge = 1 74: Generated 20503 of the 20503 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 1 74: 74: Generated 17396 of the 20503 1-4 parameter combinations 74: @@ -291214,13 +291225,13 @@ 74: Maximum force = 1.2685385e+04 on atom 10 74: Norm of force = 6.0643598e+03 74: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (48 ms) -74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (159 ms total) +74: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) +74: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (153 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 12 tests from 2 test suites ran. (611 ms total) +74: [==========] 12 tests from 2 test suites ran. (592 ms total) 74: [ PASSED ] 12 tests. -74/96 Test #74: Minimize1RankTests ........................... Passed 0.82 sec +74/96 Test #74: Minimize1RankTests ........................... Passed 0.76 sec test 75 Start 75: Minimize2RankTests @@ -291291,7 +291302,7 @@ 75: Maximum force = 1.8629709e+02 on atom 13 75: Norm of force = 8.7721970e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (176 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (173 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -291356,7 +291367,7 @@ 75: Maximum force = 4.2727243e+02 on atom 13 75: Norm of force = 1.8452909e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (128 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (133 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -291369,8 +291380,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -291421,7 +291432,7 @@ 75: Maximum force = 9.9988691e+03 on atom 9 75: Norm of force = 4.6167015e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (48 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (49 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -291493,7 +291504,7 @@ 75: Maximum force = 7.4208833e+03 on atom 9 75: Norm of force = 3.5692986e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (47 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291528,8 +291539,6 @@ 75: Removed 10 Proper Dih.s with virtual sites, 44 left 75: 75: Converted 15 Constraints with virtual sites to connections, 7 left -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 23.00 75: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 75: @@ -291548,6 +291557,8 @@ 75: 75: 75: There were 5 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Update groups can not be used for this system because an incompatible virtual site type is used 75: @@ -291574,7 +291585,7 @@ 75: Maximum force = 4.5702222e+02 on atom 17 75: Norm of force = 1.8327095e+02 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 75: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291587,8 +291598,8 @@ 75: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 75: setting nstcomm equal to nstcalcenergy for less overhead 75: -75: Generated 2145 of the 2145 non-bonded parameter combinations 75: Generating 1-4 interactions: fudge = 0.5 +75: Generated 2145 of the 2145 non-bonded parameter combinations 75: 75: Generated 2145 of the 2145 1-4 parameter combinations 75: @@ -291663,7 +291674,7 @@ 75: Norm of force = 7.9233324e+01 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) -75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (419 ms total) +75: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (426 ms total) 75: 75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -291681,8 +291692,6 @@ 75: Generated 1 of the 1 non-bonded parameter combinations 75: 75: Excluding 1 bonded neighbours molecule type 'Argon' -75: -75: This run will generate roughly 0 Mb of data 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -291694,6 +291703,8 @@ 75: 75: 75: There were 3 NOTEs +75: +75: This run will generate roughly 0 Mb of data 75: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 75: Using 2 MPI processes 75: Using 2 OpenMP threads per MPI process @@ -291790,8 +291801,6 @@ 75: Excluding 1 bonded neighbours molecule type 'Argon' 75: Number of degrees of freedom in T-Coupling group System is 33.00 75: -75: This run will generate roughly 0 Mb of data -75: 75: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 75: COM removal frequency is set to (4). 75: Other settings require a global communication frequency of 100. @@ -291803,6 +291812,8 @@ 75: There were 3 NOTEs 75: 75: There was 1 WARNING +75: +75: This run will generate roughly 0 Mb of data 75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 75: @@ -291866,7 +291877,7 @@ 75: Maximum force = 9.9704229e+03 on atom 9 75: Norm of force = 4.6227537e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (47 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (50 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -291932,7 +291943,7 @@ 75: Maximum force = 7.5018237e+03 on atom 9 75: Norm of force = 3.6139019e+03 75: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (47 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (49 ms) 75: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -291949,8 +291960,8 @@ 75: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 75: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 75: -75: Generating 1-4 interactions: fudge = 1 75: Generated 20503 of the 20503 non-bonded parameter combinations +75: Generating 1-4 interactions: fudge = 1 75: 75: Generated 17396 of the 20503 1-4 parameter combinations 75: @@ -291977,11 +291988,11 @@ 75: There was 1 WARNING 75: 75: This run will generate roughly 0 Mb of data -75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (44 ms) -75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (151 ms total) +75: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (46 ms) +75: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 12 tests from 2 test suites ran. (587 ms total) +75: [==========] 12 tests from 2 test suites ran. (601 ms total) 75: [ PASSED ] 12 tests. 75/96 Test #75: Minimize2RankTests ........................... Passed 0.78 sec test 76 @@ -292004,7 +292015,7 @@ 76: 76: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 76: total useful -76: Ewald all geom. 4xM 0.128 0.1282 9.2841 4.9117 +76: Ewald all geom. 4xM 0.123 0.1234 9.6493 5.1049 76: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) 76: [----------] 1 test from NonbondedBenchTest (15 ms total) 76: @@ -292059,9 +292070,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 184.3 +76: Time: 0.002 0.001 194.3 76: (ns/day) (hour/ns) -76: Performance: 1233.846 0.019 +76: Performance: 1321.165 0.018 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292077,18 +292088,18 @@ 76: trr version: GMX_trn_file (single precision) 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 34 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.8 +76: Time: 0.001 0.000 192.5 76: (ns/day) (hour/ns) -76: Performance: 3619.620 0.007 +76: Performance: 3611.133 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (8 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (7 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -292139,9 +292150,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 196.0 +76: Time: 0.002 0.001 196.2 76: (ns/day) (hour/ns) -76: Performance: 1466.808 0.016 +76: Performance: 1453.999 0.017 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292156,13 +292167,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.3 +76: Time: 0.001 0.000 192.8 76: (ns/day) (hour/ns) -76: Performance: 3611.133 0.007 +76: Performance: 3697.835 0.006 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -292212,9 +292223,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 195.4 +76: Time: 0.001 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 1387.834 0.017 +76: Performance: 1975.816 0.012 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 76: @@ -292230,18 +292241,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 30 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 193.2 +76: Time: 0.001 0.000 193.1 76: (ns/day) (hour/ns) -76: Performance: 3544.645 0.007 +76: Performance: 3482.529 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (8 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (7 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -292288,9 +292299,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 187.0 +76: Time: 0.002 0.001 195.3 76: (ns/day) (hour/ns) -76: Performance: 1371.459 0.017 +76: Performance: 1499.658 0.016 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 76: @@ -292306,18 +292317,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 30 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.9 +76: Time: 0.001 0.000 192.6 76: (ns/day) (hour/ns) -76: Performance: 3462.953 0.007 +76: Performance: 3805.185 0.006 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (8 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (7 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -292376,10 +292387,13 @@ 76: 76: Writing final coordinates. 76: +76: NOTE: 11 % of the run time was spent in pair search, +76: you might want to increase nstlist (this has no effect on accuracy) +76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.7 +76: Time: 0.002 0.001 185.3 76: (ns/day) (hour/ns) -76: Performance: 1726.140 0.014 +76: Performance: 1580.450 0.015 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292394,18 +292408,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 40 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 195.9 +76: Time: 0.001 0.000 192.1 76: (ns/day) (hour/ns) -76: Performance: 1840.082 0.013 +76: Performance: 3561.037 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (147 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (143 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -292465,9 +292479,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.003 196.1 +76: Time: 0.003 0.001 196.1 76: (ns/day) (hour/ns) -76: Performance: 512.315 0.047 +76: Performance: 1143.816 0.021 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -292482,18 +292496,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 24 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.1 +76: Time: 0.001 0.000 192.6 76: (ns/day) (hour/ns) -76: Performance: 2363.097 0.010 +76: Performance: 3615.372 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (171 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (131 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -292547,9 +292561,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 192.8 +76: Time: 0.002 0.001 192.9 76: (ns/day) (hour/ns) -76: Performance: 1757.659 0.014 +76: Performance: 1787.752 0.013 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 76: @@ -292569,14 +292583,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 193.0 +76: Time: 0.001 0.000 192.6 76: (ns/day) (hour/ns) -76: Performance: 3190.364 0.008 +76: Performance: 3476.633 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (294 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (132 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -292632,9 +292646,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.0 +76: Time: 0.002 0.001 194.8 76: (ns/day) (hour/ns) -76: Performance: 1575.197 0.015 +76: Performance: 1236.819 0.019 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 76: @@ -292650,18 +292664,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 29 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.000 192.7 +76: Time: 0.001 0.000 192.6 76: (ns/day) (hour/ns) -76: Performance: 3388.665 0.007 +76: Performance: 3413.071 0.007 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (135 ms) +76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (132 ms) 76: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -292746,9 +292760,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.1 +76: Time: 0.003 0.002 193.5 76: (ns/day) (hour/ns) -76: Performance: 805.306 0.030 +76: Performance: 869.649 0.028 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292765,13 +292779,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 26 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.6 +76: Time: 0.001 0.001 194.1 76: (ns/day) (hour/ns) -76: Performance: 2118.499 0.011 +76: Performance: 2369.459 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -292861,9 +292875,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 196.3 +76: Time: 0.004 0.002 194.0 76: (ns/day) (hour/ns) -76: Performance: 759.629 0.032 +76: Performance: 738.503 0.032 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Update groups can not be used for this system because an incompatible virtual site type is used @@ -292880,13 +292894,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 27 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.1 +76: Time: 0.001 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 2340.651 0.010 +76: Performance: 2311.667 0.010 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -292969,9 +292983,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 195.3 +76: Time: 0.004 0.002 193.8 76: (ns/day) (hour/ns) -76: Performance: 972.009 0.025 +76: Performance: 794.915 0.030 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 76: @@ -292989,13 +293003,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 193.9 +76: Time: 0.001 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 1978.354 0.012 +76: Performance: 1964.475 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -293080,9 +293094,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 193.8 +76: Time: 0.005 0.002 196.9 76: (ns/day) (hour/ns) -76: Performance: 646.646 0.037 +76: Performance: 636.294 0.038 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 76: @@ -293100,19 +293114,19 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 29 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 194.1 +76: Time: 0.001 0.001 194.2 76: (ns/day) (hour/ns) -76: Performance: 1993.075 0.012 +76: Performance: 1925.186 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (32 ms) -76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (902 ms total) +76: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (692 ms total) 76: 76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -293183,7 +293197,7 @@ 76: Core t (s) Wall t (s) (%) 76: Time: 0.003 0.002 194.8 76: (ns/day) (hour/ns) -76: Performance: 879.582 0.027 +76: Performance: 905.703 0.026 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293202,14 +293216,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.2 +76: Time: 0.002 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 1761.680 0.014 +76: Performance: 1867.979 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -293276,9 +293290,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.5 +76: Time: 0.003 0.002 194.9 76: (ns/day) (hour/ns) -76: Performance: 855.163 0.028 +76: Performance: 904.506 0.027 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293293,18 +293307,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 31 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.1 +76: Time: 0.002 0.001 193.2 76: (ns/day) (hour/ns) -76: Performance: 1545.558 0.016 +76: Performance: 1818.894 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -293371,9 +293385,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 195.0 +76: Time: 0.003 0.002 189.8 76: (ns/day) (hour/ns) -76: Performance: 914.306 0.026 +76: Performance: 908.776 0.026 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293388,18 +293402,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.0 +76: Time: 0.002 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 1752.160 0.014 +76: Performance: 1881.097 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -293466,9 +293480,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.7 +76: Time: 0.003 0.002 192.5 76: (ns/day) (hour/ns) -76: Performance: 876.454 0.027 +76: Performance: 864.523 0.028 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293483,18 +293497,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 23 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) 76: Time: 0.002 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 1754.155 0.014 +76: Performance: 1894.402 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -293561,9 +293575,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 195.8 +76: Time: 0.003 0.002 194.7 76: (ns/day) (hour/ns) -76: Performance: 745.925 0.032 +76: Performance: 914.170 0.026 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293578,18 +293592,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 17 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 186.1 +76: Time: 0.002 0.001 193.8 76: (ns/day) (hour/ns) -76: Performance: 1639.328 0.015 +76: Performance: 1831.874 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -293656,9 +293670,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 188.0 +76: Time: 0.004 0.002 194.6 76: (ns/day) (hour/ns) -76: Performance: 887.822 0.027 +76: Performance: 815.865 0.029 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293673,18 +293687,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 22 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.7 +76: Time: 0.001 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 1689.686 0.014 +76: Performance: 1920.385 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -293751,9 +293765,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 190.2 +76: Time: 0.003 0.002 189.3 76: (ns/day) (hour/ns) -76: Performance: 873.595 0.027 +76: Performance: 892.710 0.027 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293772,14 +293786,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 194.6 +76: Time: 0.002 0.001 194.1 76: (ns/day) (hour/ns) -76: Performance: 1503.684 0.016 +76: Performance: 1796.615 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -293846,9 +293860,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.9 +76: Time: 0.003 0.002 189.5 76: (ns/day) (hour/ns) -76: Performance: 849.269 0.028 +76: Performance: 918.532 0.026 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293863,18 +293877,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.6 +76: Time: 0.002 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 1763.192 0.014 +76: Performance: 1874.230 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (14 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -293941,9 +293955,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 195.9 +76: Time: 0.003 0.002 189.6 76: (ns/day) (hour/ns) -76: Performance: 667.598 0.036 +76: Performance: 902.783 0.027 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -293958,18 +293972,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 10 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 194.2 +76: Time: 0.002 0.001 194.2 76: (ns/day) (hour/ns) -76: Performance: 667.887 0.036 +76: Performance: 1719.875 0.014 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (22 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -294036,9 +294050,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.003 194.5 +76: Time: 0.003 0.002 192.1 76: (ns/day) (hour/ns) -76: Performance: 459.334 0.052 +76: Performance: 911.600 0.026 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294053,18 +294067,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 13 % of the run time was spent in pair search, +76: NOTE: 23 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 193.8 +76: Time: 0.002 0.001 194.1 76: (ns/day) (hour/ns) -76: Performance: 1127.488 0.021 +76: Performance: 1867.979 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (32 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -294131,9 +294145,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.005 0.002 193.4 +76: Time: 0.003 0.002 192.2 76: (ns/day) (hour/ns) -76: Performance: 604.751 0.040 +76: Performance: 878.328 0.027 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294148,18 +294162,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 16 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 191.9 +76: Time: 0.002 0.001 193.8 76: (ns/day) (hour/ns) -76: Performance: 1479.845 0.016 +76: Performance: 1895.567 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (29 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (13 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -294225,13 +294239,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 27 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.042 0.021 199.6 +76: Time: 0.004 0.002 197.4 76: (ns/day) (hour/ns) -76: Performance: 70.580 0.340 +76: Performance: 697.531 0.034 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294246,18 +294257,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 56 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.070 0.035 199.7 +76: Time: 0.002 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 41.982 0.572 +76: Performance: 1875.371 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (78 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -294323,13 +294334,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 27 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.025 0.013 199.4 +76: Time: 0.004 0.002 195.1 76: (ns/day) (hour/ns) -76: Performance: 116.975 0.205 +76: Performance: 685.959 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294344,18 +294352,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 14 % of the run time was spent in pair search, +76: NOTE: 24 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.002 0.001 193.6 +76: Time: 0.002 0.001 191.7 76: (ns/day) (hour/ns) -76: Performance: 1647.658 0.015 +76: Performance: 1629.787 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (25 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -294421,13 +294429,10 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: 28 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.024 0.012 199.4 +76: Time: 0.004 0.002 197.3 76: (ns/day) (hour/ns) -76: Performance: 123.168 0.195 +76: Performance: 693.136 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294442,18 +294447,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 17 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.5 +76: Time: 0.001 0.001 192.0 76: (ns/day) (hour/ns) -76: Performance: 2343.322 0.010 +76: Performance: 2158.582 0.011 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (23 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -294520,9 +294525,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.006 0.003 197.5 +76: Time: 0.005 0.002 195.1 76: (ns/day) (hour/ns) -76: Performance: 525.155 0.046 +76: Performance: 602.680 0.040 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294537,18 +294542,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 15 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 190.7 +76: Time: 0.002 0.001 194.1 76: (ns/day) (hour/ns) -76: Performance: 2597.215 0.009 +76: Performance: 1421.129 0.017 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (20 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -294615,9 +294620,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 196.8 +76: Time: 0.004 0.002 197.2 76: (ns/day) (hour/ns) -76: Performance: 844.727 0.028 +76: Performance: 672.480 0.036 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294632,18 +294637,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 54 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.037 0.019 199.6 +76: Time: 0.002 0.001 193.8 76: (ns/day) (hour/ns) -76: Performance: 79.341 0.302 +76: Performance: 1840.082 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (34 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -294710,9 +294715,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 196.8 +76: Time: 0.004 0.002 197.6 76: (ns/day) (hour/ns) -76: Performance: 861.742 0.028 +76: Performance: 691.114 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294727,18 +294732,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.1 +76: Time: 0.002 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 2544.648 0.009 +76: Performance: 1850.584 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (15 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -294805,9 +294810,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 196.8 +76: Time: 0.004 0.002 197.5 76: (ns/day) (hour/ns) -76: Performance: 878.328 0.027 +76: Performance: 668.830 0.036 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294826,9 +294831,9 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.7 +76: Time: 0.001 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 2571.199 0.009 +76: Performance: 1926.992 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -294900,9 +294905,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.004 0.002 197.3 +76: Time: 0.004 0.002 197.4 76: (ns/day) (hour/ns) -76: Performance: 756.179 0.032 +76: Performance: 691.968 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -294921,14 +294926,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.2 +76: Time: 0.002 0.001 193.2 76: (ns/day) (hour/ns) -76: Performance: 2402.728 0.010 +76: Performance: 1890.333 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (13 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -294995,9 +295000,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 196.7 +76: Time: 0.004 0.002 195.4 76: (ns/day) (hour/ns) -76: Performance: 865.009 0.028 +76: Performance: 681.406 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295012,18 +295017,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.7 +76: Time: 0.002 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 2364.004 0.010 +76: Performance: 1798.188 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (13 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -295090,9 +295095,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 196.8 +76: Time: 0.004 0.002 195.2 76: (ns/day) (hour/ns) -76: Performance: 876.080 0.027 +76: Performance: 684.967 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295111,14 +295116,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.5 +76: Time: 0.002 0.001 193.2 76: (ns/day) (hour/ns) -76: Performance: 2463.252 0.010 +76: Performance: 1882.822 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (13 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -295185,9 +295190,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 196.8 +76: Time: 0.004 0.002 195.2 76: (ns/day) (hour/ns) -76: Performance: 880.462 0.027 +76: Performance: 689.644 0.035 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 1 MPI process @@ -295202,18 +295207,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.2 +76: Time: 0.002 0.001 193.6 76: (ns/day) (hour/ns) -76: Performance: 2411.191 0.010 +76: Performance: 1888.015 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (13 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (14 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -295275,9 +295280,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.2 +76: Time: 0.004 0.002 195.6 76: (ns/day) (hour/ns) -76: Performance: 1057.976 0.023 +76: Performance: 809.008 0.030 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295293,18 +295298,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 22 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.3 +76: Time: 0.002 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 2362.191 0.010 +76: Performance: 1726.624 0.014 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -295366,9 +295371,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.0 +76: Time: 0.004 0.002 195.2 76: (ns/day) (hour/ns) -76: Performance: 1049.684 0.023 +76: Performance: 763.678 0.031 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295384,18 +295389,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 21 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.3 +76: Time: 0.002 0.001 193.1 76: (ns/day) (hour/ns) -76: Performance: 2342.431 0.010 +76: Performance: 1691.541 0.014 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (21 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -295457,9 +295462,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.1 +76: Time: 0.004 0.002 195.5 76: (ns/day) (hour/ns) -76: Performance: 1001.397 0.024 +76: Performance: 768.345 0.031 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295475,13 +295480,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 192.0 +76: Time: 0.002 0.001 193.7 76: (ns/day) (hour/ns) -76: Performance: 2269.931 0.011 +76: Performance: 1607.671 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -295548,9 +295553,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.2 +76: Time: 0.004 0.002 195.5 76: (ns/day) (hour/ns) -76: Performance: 1046.652 0.023 +76: Performance: 770.267 0.031 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295566,13 +295571,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 20 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.1 +76: Time: 0.002 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 2258.282 0.011 +76: Performance: 1776.923 0.014 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -295639,9 +295644,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.3 +76: Time: 0.004 0.002 194.6 76: (ns/day) (hour/ns) -76: Performance: 1082.705 0.022 +76: Performance: 754.790 0.032 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295661,9 +295666,9 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 190.9 +76: Time: 0.002 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 2171.517 0.011 +76: Performance: 1783.095 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -295730,9 +295735,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 194.7 +76: Time: 0.004 0.002 193.8 76: (ns/day) (hour/ns) -76: Performance: 938.829 0.026 +76: Performance: 740.189 0.032 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295752,14 +295757,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.5 +76: Time: 0.002 0.001 193.3 76: (ns/day) (hour/ns) -76: Performance: 2252.502 0.011 +76: Performance: 1712.227 0.014 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (21 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -295821,9 +295826,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.0 +76: Time: 0.004 0.002 195.2 76: (ns/day) (hour/ns) -76: Performance: 999.447 0.024 +76: Performance: 787.196 0.030 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295839,13 +295844,13 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 19 % of the run time was spent in pair search, +76: NOTE: 26 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.0 +76: Time: 0.002 0.001 193.5 76: (ns/day) (hour/ns) -76: Performance: 2160.854 0.011 +76: Performance: 1611.455 0.015 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 @@ -295912,9 +295917,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.0 +76: Time: 0.003 0.002 194.6 76: (ns/day) (hour/ns) -76: Performance: 1059.431 0.023 +76: Performance: 934.982 0.026 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -295930,18 +295935,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 20 % of the run time was spent in pair search, +76: NOTE: 18 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.6 +76: Time: 0.001 0.001 192.5 76: (ns/day) (hour/ns) -76: Performance: 2218.435 0.011 +76: Performance: 2080.579 0.012 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -296003,9 +296008,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.1 +76: Time: 0.003 0.002 195.4 76: (ns/day) (hour/ns) -76: Performance: 1042.931 0.023 +76: Performance: 883.873 0.027 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296025,14 +296030,14 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.1 +76: Time: 0.002 0.001 192.8 76: (ns/day) (hour/ns) -76: Performance: 2463.252 0.010 +76: Performance: 1857.279 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -296094,9 +296099,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.001 194.5 +76: Time: 0.004 0.002 191.0 76: (ns/day) (hour/ns) -76: Performance: 1056.162 0.023 +76: Performance: 741.704 0.032 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296112,18 +296117,18 @@ 76: 76: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 76: -76: NOTE: 21 % of the run time was spent in pair search, +76: NOTE: 19 % of the run time was spent in pair search, 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 190.4 +76: Time: 0.002 0.001 193.0 76: (ns/day) (hour/ns) -76: Performance: 2332.675 0.010 +76: Performance: 1770.286 0.014 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: -76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (19 ms) +76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (20 ms) 76: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -296185,9 +296190,9 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.003 0.002 193.4 +76: Time: 0.004 0.002 195.6 76: (ns/day) (hour/ns) -76: Performance: 877.452 0.027 +76: Performance: 757.574 0.032 76: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 76: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 76: @@ -296207,20 +296212,20 @@ 76: you might want to increase nstlist (this has no effect on accuracy) 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.001 0.001 191.7 +76: Time: 0.002 0.001 193.4 76: (ns/day) (hour/ns) -76: Performance: 2280.857 0.011 +76: Performance: 1828.069 0.013 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 76: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 76: 76: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (20 ms) -76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (690 ms total) +76: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (539 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 46 tests from 3 test suites ran. (1617 ms total) +76: [==========] 46 tests from 3 test suites ran. (1255 ms total) 76: [ PASSED ] 46 tests. -76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 1.70 sec +76/96 Test #76: MdrunNonIntegratorTests ...................... Passed 1.34 sec test 77 Start 77: MdrunTpiTests @@ -296257,7 +296262,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (152 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/0 (148 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/1 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -296285,7 +296290,7 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (137 ms) +77: [ OK ] Simple/TpiTest.ReproducesOutput/1 (136 ms) 77: [ RUN ] Simple/TpiTest.ReproducesOutput/2 77: Generating 1-4 interactions: fudge = 0.5 77: Number of degrees of freedom in T-Coupling group System is 1308.00 @@ -296313,13 +296318,13 @@ 77: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 77: 77: This run will generate roughly 0 Mb of data -77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (139 ms) -77: [----------] 3 tests from Simple/TpiTest (429 ms total) +77: [ OK ] Simple/TpiTest.ReproducesOutput/2 (136 ms) +77: [----------] 3 tests from Simple/TpiTest (421 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 3 tests from 1 test suite ran. (433 ms total) +77: [==========] 3 tests from 1 test suite ran. (424 ms total) 77: [ PASSED ] 3 tests. -77/96 Test #77: MdrunTpiTests ................................ Passed 0.50 sec +77/96 Test #77: MdrunTpiTests ................................ Passed 0.49 sec test 78 Start 78: MdrunMpiTests @@ -296335,12 +296340,12 @@ 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -16779525 +78: Setting the LD random seed to -70357026 78: 78: Generated 10 of the 10 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -296377,26 +296382,29 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 54 % of the run time was spent in domain decomposition, -78: 32 % of the run time was spent in pair search, +78: NOTE: 19 % of the run time was spent in domain decomposition, +78: 10 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 7 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.076 0.019 399.5 +78: Time: 0.002 0.001 373.8 78: (ns/day) (hour/ns) -78: Performance: 4.516 5.314 +78: Performance: 157.800 0.152 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (33 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (12 ms) 78: [ RUN ] MimicTest.AllQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -69533733 +78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -271650913 78: 78: Generated 10 of the 10 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 10 of the 10 1-4 parameter combinations 78: @@ -296435,24 +296443,35 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 54 % of the run time was spent in domain decomposition, -78: 31 % of the run time was spent in pair search, +78: NOTE: 19 % of the run time was spent in domain decomposition, +78: 11 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 6 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.062 0.015 399.4 +78: Time: 0.002 0.000 371.1 78: (ns/day) (hour/ns) -78: Performance: 5.583 4.298 +78: Performance: 203.417 0.118 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (30 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (10 ms) 78: [ RUN ] MimicTest.TwoQuantumMol 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -402669569 +78: Setting the LD random seed to 2146955231 +78: +78: Generated 10 of the 10 non-bonded parameter combinations +78: +78: Generated 10 of the 10 1-4 parameter combinations 78: Generating 1-4 interactions: fudge = 0.5 +78: +78: Excluding 2 bonded neighbours molecule type 'SOL' +78: +78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 21.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -296467,17 +296486,9 @@ 78: 78: 78: -78: There were 3 NOTEs -78: -78: Generated 10 of the 10 non-bonded parameter combinations -78: -78: Generated 10 of the 10 1-4 parameter combinations -78: -78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/4water.gro', all velocities are zero -78: 78: This run will generate roughly 0 Mb of data +78: +78: There were 3 NOTEs 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -296493,26 +296504,29 @@ 78: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 52 % of the run time was spent in domain decomposition, -78: 33 % of the run time was spent in pair search, +78: NOTE: 19 % of the run time was spent in domain decomposition, +78: 10 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: +78: NOTE: 6 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.056 0.014 399.3 +78: Time: 0.001 0.000 372.1 78: (ns/day) (hour/ns) -78: Performance: 6.126 3.918 +78: Performance: 214.558 0.112 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (8 ms) +78: [ RUN ] MimicTest.BondCuts +78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: [ OK ] MimicTest.TwoQuantumMol (27 ms) -78: [ RUN ] MimicTest.BondCuts -78: Setting the LD random seed to -135283882 +78: Setting the LD random seed to 2146951158 +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 2211 of the 2211 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 2211 of the 2211 1-4 parameter combinations 78: @@ -296529,21 +296543,21 @@ 78: 78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 78: -78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm -78: -78: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm -78: -78: Note that mdrun will redetermine rlist based on the actual pair-list setup -78: 78: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 78: You are using a plain Coulomb cut-off, which might produce artifacts. 78: You might want to consider using PME electrostatics. 78: 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There were 3 NOTEs +78: +78: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm +78: +78: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm +78: +78: Note that mdrun will redetermine rlist based on the actual pair-list setup +78: +78: This run will generate roughly 0 Mb of data 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -296559,32 +296573,27 @@ 78: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 78: Reading frame 0 time 0.000 Last frame 0 time 0.000 78: -78: NOTE: 40 % of the run time was spent in domain decomposition, -78: 16 % of the run time was spent in pair search, +78: NOTE: 15 % of the run time was spent in domain decomposition, +78: 10 % of the run time was spent in pair search, 78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 30 % of the run time was spent communicating energies, -78: you might want to increase some nst* mdp options -78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.061 0.015 399.4 +78: Time: 0.002 0.001 380.0 78: (ns/day) (hour/ns) -78: Performance: 5.678 4.227 +78: Performance: 170.938 0.140 78: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (34 ms) -78: [----------] 4 tests from MimicTest (126 ms total) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (18 ms) +78: [----------] 4 tests from MimicTest (50 ms total) 78: 78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -78: Setting the LD random seed to -1146241525 +78: Generating 1-4 interactions: fudge = 0.5 +78: Setting the LD random seed to -1343242253 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero 78: Number of degrees of freedom in T-Coupling group rest is 9.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -296593,15 +296602,17 @@ 78: buffer of 10%. Check your energy drift! 78: 78: -78: This run will generate roughly 0 Mb of data -78: 78: There was 1 NOTE -78: Setting the LD random seed to -414318659 +78: +78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero +78: +78: This run will generate roughly 0 Mb of data +78: Setting the LD random seed to -135091201 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations +78: Generating 1-4 interactions: fudge = 0.5 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: @@ -296617,51 +296628,32 @@ 78: Note that mdrun will redetermine rlist based on the actual pair-list setup 78: 78: This run will generate roughly 0 Mb of data -78: Setting the LD random seed to 667367295 +78: Setting the LD random seed to -1883279413 78: 78: Generated 3 of the 3 non-bonded parameter combinations -78: Generating 1-4 interactions: fudge = 0.5 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group rest is 9.00 -78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 -78: -78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: NVE simulation with an initial temperature of zero: will use a Verlet -78: buffer of 10%. Check your energy drift! -78: 78: Calculating fourier grid dimensions for X Y Z 78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: -78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: 78: This run will generate roughly 0 Mb of data -78: -78: There were 2 NOTEs -78: Setting the LD random seed to -822871833 +78: Setting the LD random seed to -17058433 78: 78: Generated 3 of the 3 non-bonded parameter combinations 78: 78: Generated 3 of the 3 1-4 parameter combinations 78: -78: Generating 1-4 interactions: fudge = 0.5 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc2_and_vacuum.gro', all velocities are zero -78: Number of degrees of freedom in T-Coupling group System is 9.00 78: 78: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 78: @@ -296677,17 +296669,36 @@ 78: 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: +78: This run will generate roughly 0 Mb of data +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Generating 1-4 interactions: fudge = 0.5 +78: Number of degrees of freedom in T-Coupling group rest is 9.00 +78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: NVE simulation with an initial temperature of zero: will use a Verlet +78: buffer of 10%. Check your energy drift! +78: +78: +78: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 78: and for highly parallel simulations between 0.25 and 0.33, 78: for higher performance, increase the cut-off and the PME grid spacing. 78: 78: 78: -78: This run will generate roughly 0 Mb of data +78: There were 2 NOTEs +78: Generating 1-4 interactions: fudge = 0.5 +78: Number of degrees of freedom in T-Coupling group System is 9.00 +78: +78: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: 78: 78: There was 1 NOTE -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -296705,35 +296716,32 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.5%. -78: The balanceable part of the MD step is 8%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. -78: +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 6.4%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 2.9%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: -78: NOTE: 63 % of the run time was spent in domain decomposition, -78: 1 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) 78: -78: NOTE: 13 % of the run time was spent communicating energies, +78: NOTE: 31 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.018 0.005 397.3 +78: Time: 0.008 0.002 394.6 78: (ns/day) (hour/ns) -78: Performance: 396.661 0.061 +78: Performance: 854.017 0.028 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (4 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (18 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -296744,15 +296752,14 @@ 78: 78: Writing final coordinates. 78: -78: NOTE: 18 % of the run time was spent in domain decomposition, -78: 7 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) +78: NOTE: 21 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.128 0.032 399.5 +78: Time: 0.004 0.001 379.7 78: (ns/day) (hour/ns) -78: Performance: 56.749 0.423 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (43 ms) +78: Performance: 1835.982 0.013 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (3 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 @@ -296776,20 +296783,16 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 11.6%. -78: The balanceable part of the MD step is 2%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.3%. -78: +78: Average load imbalance: 1.8%. +78: The balanceable part of the MD step is 6%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: -78: NOTE: 29 % of the run time was spent in domain decomposition, -78: 10 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.093 0.023 399.3 +78: Time: 0.034 0.009 395.9 78: (ns/day) (hour/ns) -78: Performance: 77.703 0.309 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9773 ms) +78: Performance: 210.866 0.114 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (9666 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used @@ -296807,19 +296810,19 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.048 0.012 394.9 +78: Time: 0.325 0.081 399.4 78: (ns/day) (hour/ns) -78: Performance: 149.482 0.161 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5145 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 +78: Performance: 22.308 1.076 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 78: 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process 78: +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (5158 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 78: 78: NOTE: The number of threads is not equal to the number of (logical) cpus 78: and the -pin option is set to auto: will not pin threads to cpus. @@ -296830,11 +296833,15 @@ 78: 78: Writing final coordinates. 78: +78: NOTE: 37 % of the run time was spent in domain decomposition, +78: 21 % of the run time was spent in pair search, +78: you might want to increase nstlist (this has no effect on accuracy) +78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.033 0.008 397.8 +78: Time: 0.095 0.024 397.9 78: (ns/day) (hour/ns) -78: Performance: 216.949 0.111 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (20 ms) +78: Performance: 75.990 0.316 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (50 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 78: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 78: Changing nstlist from 10 to 100, rlist from 1 to 1 @@ -296853,16 +296860,16 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.047 0.012 395.7 +78: Time: 0.063 0.016 396.7 78: (ns/day) (hour/ns) -78: Performance: 153.843 0.156 -78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (24 ms) +78: Performance: 113.739 0.211 +78: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms) 78: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (15027 ms total) +78: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (14911 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 16 tests from 2 test suites ran. (15182 ms total) +78: [==========] 16 tests from 2 test suites ran. (14994 ms total) 78: [ PASSED ] 10 tests. 78: [ SKIPPED ] 6 tests, listed below: 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -296871,7 +296878,7 @@ 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 78: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -78/96 Test #78: MdrunMpiTests ................................ Passed 15.35 sec +78/96 Test #78: MdrunMpiTests ................................ Passed 15.16 sec test 79 Start 79: MdrunMultiSimTests @@ -296883,79 +296890,67 @@ 79: [----------] 4 tests from InNvt/MultiSimTest 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Setting the LD random seed to 1543503615 +79: Setting the LD random seed to -549542251 +79: Setting the LD random seed to -35128497 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: Generating 1-4 interactions: fudge = 0.5 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -94920705 79: -79: There were 2 NOTEs -79: Generating 1-4 interactions: fudge = 0.5 -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: There were 2 NOTEs -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Setting gen_seed to -169298017 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Velocities were taken from a Maxwell distribution at 268 K 79: +79: Generated 3 of the 3 non-bonded parameter combinations 79: +79: Generated 3 of the 3 1-4 parameter combinations 79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Setting the LD random seed to -1345396756 -79: Setting the LD random seed to 804766063 +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Setting gen_seed to -38019602 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Velocities were taken from a Maxwell distribution at 298 K +79: Setting the LD random seed to -42207234 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -296963,20 +296958,20 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting gen_seed to -541601809 79: -79: Setting gen_seed to -445906961 +79: Velocities were taken from a Maxwell distribution at 278 K 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Setting gen_seed to -203016258 +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Velocities were taken from a Maxwell distribution at 298 K +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Setting the LD random seed to 1567571867 -79: Setting the LD random seed to 2146956863 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -296987,6 +296982,8 @@ 79: 79: This run will generate roughly 0 Mb of data 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm @@ -296994,36 +296991,42 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Setting gen_seed to 2091511677 79: -79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: This run will generate roughly 0 Mb of data +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Setting gen_seed to -554240195 79: -79: Velocities were taken from a Maxwell distribution at 288 K +79: +79: There were 2 NOTEs 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297034,39 +297037,37 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 3 out of 4 running as a composite GROMACS +79: This is simulation 0 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -297079,14 +297080,20 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -297102,35 +297109,45 @@ 79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (11 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (14 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 -79: Setting the LD random seed to -106204100 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Setting the LD random seed to -419434921 +79: Setting the LD random seed to -42246161 79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -8623053 +79: Setting gen_seed to 1778086654 79: 79: Velocities were taken from a Maxwell distribution at 278 K 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: +79: Setting gen_seed to -403261458 79: -79: There were 2 NOTEs +79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297142,34 +297159,16 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Setting the LD random seed to 1828550299 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -608963098 -79: -79: Velocities were taken from a Maxwell distribution at 298 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -297178,36 +297177,37 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 0 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes 79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: +79: Using 1 OpenMP thread per MPI process +79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. -79: -79: Writing final coordinates. -79: -79: NOTE: 32 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 0 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. @@ -297215,63 +297215,38 @@ 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 2 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. +79: +79: Writing final coordinates. 79: 79: Writing final coordinates. 79: +79: NOTE: 32 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: 79: NOTE: 33 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (7 ms) +79: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (5 ms) 79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Setting the LD random seed to -33653267 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -637958145 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: For a correct single-point energy evaluation with nsteps = 0, use +79: continuation = yes to avoid constraining the input coordinates. 79: -79: This run will generate roughly 0 Mb of data 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: For a correct single-point energy evaluation with nsteps = 0, use -79: continuation = yes to avoid constraining the input coordinates. -79: -79: Setting the LD random seed to 1341902783 -79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using @@ -297279,7 +297254,16 @@ 79: 79: Generating 1-4 interactions: fudge = 0.5 79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to 1073406959 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 534762431 +79: Setting the LD random seed to -152357402 +79: Setting the LD random seed to -170408003 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297291,94 +297275,82 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations +79: Setting the LD random seed to -268574785 +79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -9134651 +79: Setting gen_seed to 1046792667 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: Setting gen_seed to -34084421 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Setting gen_seed to 326757471 79: 79: Velocities were taken from a Maxwell distribution at 268 K +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +79: Generated 3 of the 3 1-4 parameter combinations +79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: This run will generate roughly 0 Mb of data -79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: This run will generate roughly 0 Mb of data -79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: There were 3 NOTEs -79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. -79: -79: Setting the LD random seed to 1062532855 -79: Generating 1-4 interactions: fudge = 0.5 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to -20977735 +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Velocities were taken from a Maxwell distribution at 288 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 2 steps, 0.0 ps. 79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Writing final coordinates. 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: -79: This run will generate roughly 0 Mb of data -79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 1 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -297390,16 +297362,25 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. +79: 3 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Writing final coordinates. -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process @@ -297411,12 +297392,21 @@ 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 2 steps, 0.0 ps. +79: 1 steps, 0.0 ps. 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: 79: Writing final coordinates. +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 3 NOTEs 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: @@ -297437,49 +297427,36 @@ 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 15 % of the run time was spent in pair search, +79: NOTE: 18 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps. +79: This run will generate roughly 0 Mb of data 79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! +79: Setting gen_seed to -1355294721 79: -79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (6 ms) -79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 +79: Velocities were taken from a Maxwell distribution at 288 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to -335839242 +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: Generated 3 of the 3 1-4 parameter combinations +79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' +79: This run will generate roughly 0 Mb of data 79: -79: Setting gen_seed to -4203523 +79: This run will generate roughly 0 Mb of data 79: -79: Velocities were taken from a Maxwell distribution at 278 K +79: Setting gen_seed to 2143158137 +79: +79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297490,15 +297467,14 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (4 ms) +79: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: There were 2 NOTEs 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have @@ -297510,20 +297486,49 @@ 79: For a correct single-point energy evaluation with nsteps = 0, use 79: continuation = yes to avoid constraining the input coordinates. 79: -79: Setting the LD random seed to -1142016195 +79: Generating 1-4 interactions: fudge = 0.5 +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to 2035640315 +79: Setting the LD random seed to -59771521 +79: +79: Generated 3 of the 3 non-bonded parameter combinations +79: +79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: Excluding 2 bonded neighbours molecule type 'SOL' +79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -16814097 +79: Setting gen_seed to 2002517983 +79: +79: Velocities were taken from a Maxwell distribution at 278 K +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: 79: -79: Velocities were taken from a Maxwell distribution at 298 K 79: +79: There were 2 NOTEs 79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: +79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: +79: +79: +79: There were 3 NOTEs +79: +79: Setting gen_seed to -538226802 +79: +79: Velocities were taken from a Maxwell distribution at 298 K +79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -297532,140 +297537,87 @@ 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: -79: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: This run will generate roughly 0 Mb of data 79: +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: This run will generate roughly 0 Mb of data +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: -79: There were 3 NOTEs +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: +79: This is simulation 1 out of 2 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 2 MPI processes 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process +79: Using 1 OpenMP thread per MPI process +79: 79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' 79: 0 steps, 0.0 ps. +79: starting mdrun 'spc2' +79: 1 steps, 0.0 ps. +79: +79: Note: The number of steps is not consistent across multi simulations, +79: but we are proceeding anyway! 79: 79: Note: The number of steps is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: NOTE: 24 % of the run time was spent in domain decomposition, -79: 13 % of the run time was spent in pair search, +79: NOTE: 38 % of the run time was spent in domain decomposition, +79: 6 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 6 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -79: -79: This is simulation 1 out of 2 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 2 MPI processes -79: Using 1 OpenMP thread per MPI process -79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 1 steps, 0.0 ps. -79: -79: Note: The number of steps is not consistent across multi simulations, -79: but we are proceeding anyway! -79: -79: Writing final coordinates. +79: Writing final coordinates. 79: 79: NOTE: 32 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (5 ms) -79: [----------] 4 tests from InNvt/MultiSimTest (33 ms total) +79: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (4 ms) +79: [----------] 4 tests from InNvt/MultiSimTest (29 ms total) 79: 79: [----------] 2 tests from InNvt/MultiSimTerminationTest 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Setting the LD random seed to 2013162901 -79: -79: Generated 3 of the 3 non-bonded parameter combinations -79: -79: Generated 3 of the 3 1-4 parameter combinations -79: -79: Excluding 2 bonded neighbours molecule type 'SOL' -79: -79: Setting gen_seed to 2140911101 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: -79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have 79: verlet-buffer-tolerance > 0. Will set rlist using 79: verlet-buffer-tolerance. 79: -79: Setting the LD random seed to -34090246 -79: Generating 1-4 interactions: fudge = 0.5 -79: Number of degrees of freedom in T-Coupling group System is 9.00 -79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. -79: -79: -79: -79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread 79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You have set rlist larger than the interaction cut-off, but you also have @@ -297682,70 +297634,50 @@ 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: -79: This is simulation 1 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generating 1-4 interactions: fudge = 0.5 +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. 79: +79: There were 2 NOTEs 79: Generating 1-4 interactions: fudge = 0.5 79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 79: You are using a plain Coulomb cut-off, which might produce artifacts. 79: You might want to consider using PME electrostatics. 79: 79: 79: 79: There were 2 NOTEs -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: Setting the LD random seed to -612696081 79: -79: This is simulation 0 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: Setting gen_seed to -283115697 79: -79: This is simulation 2 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: +79: Velocities were taken from a Maxwell distribution at 268 K 79: -79: Using 1 MPI process -79: Using 1 OpenMP thread +79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: +79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. +79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: Setting the LD random seed to -100729541 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297753,9 +297685,9 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -542967331 +79: Setting gen_seed to -100664433 79: -79: Velocities were taken from a Maxwell distribution at 268 K +79: Velocities were taken from a Maxwell distribution at 278 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297766,7 +297698,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -138969089 +79: Setting the LD random seed to -629153958 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297774,7 +297706,7 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to 2140765118 +79: Setting gen_seed to -805572866 79: 79: Velocities were taken from a Maxwell distribution at 288 K 79: @@ -297787,7 +297719,7 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -541196295 +79: Setting the LD random seed to -1095655645 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: @@ -297795,7 +297727,7 @@ 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -269525704 +79: Setting gen_seed to -1133547523 79: 79: Velocities were taken from a Maxwell distribution at 298 K 79: @@ -297809,65 +297741,131 @@ 79: 79: This run will generate roughly 0 Mb of data 79: -79: Step 16: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. +79: 79: -79: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: Step 13: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: There were 2 NOTEs +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: This is simulation 1 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: This is simulation 2 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: This is simulation 3 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: +79: +79: Using 1 MPI process +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: Using 1 OpenMP thread +79: +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. +79: +79: Step 12: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 14: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: NOTE: 14 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) +79: Step 8: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: -79: NOTE: 18 % of the run time was spent in pair search, +79: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: +79: NOTE: 12 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 14 % of the run time was spent in pair search, +79: NOTE: 26 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 14 % of the run time was spent in pair search, +79: NOTE: 13 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +79: This is simulation 0 out of 4 running as a composite GROMACS +79: multi-simulation job. Setup for this simulation: 79: -79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +79: Using 1 MPI process +79: Using 1 OpenMP thread 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: This is simulation 0 out of 4 running as a composite GROMACS +79: +79: This is simulation 2 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: -79: This is simulation 2 out of 4 running as a composite GROMACS +79: This is simulation 3 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 1 MPI process 79: Using 1 OpenMP thread 79: +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: This is simulation 1 out of 4 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: @@ -297876,51 +297874,54 @@ 79: Using 1 OpenMP thread 79: 79: +79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: -79: This is simulation 3 out of 4 running as a composite GROMACS -79: multi-simulation job. Setup for this simulation: -79: -79: Using 1 MPI process -79: Using 1 OpenMP thread -79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 16 steps, 0.0 ps (continuing from step 14, 0.0 ps). +79: 15 steps, 0.0 ps (continuing from step 13, 0.0 ps). 79: starting mdrun 'spc2' -79: 19 steps, 0.0 ps (continuing from step 17, 0.0 ps). +79: 11 steps, 0.0 ps (continuing from step 9, 0.0 ps). 79: starting mdrun 'spc2' 79: 17 steps, 0.0 ps (continuing from step 15, 0.0 ps). +79: starting mdrun 'spc2' +79: 9 steps, 0.0 ps (continuing from step 7, 0.0 ps). 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! -79: -79: Writing final coordinates. -79: starting mdrun 'spc2' -79: 17 steps, 0.0 ps (continuing from step 15, 0.0 ps). -79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: -79: Writing final coordinates. +79: Note: The initial step is not consistent across multi simulations, +79: but we are proceeding anyway! 79: 79: Note: The initial step is not consistent across multi simulations, 79: but we are proceeding anyway! 79: +79: 79: Writing final coordinates. 79: -79: Note: The initial step is not consistent across multi simulations, -79: but we are proceeding anyway! +79: Writing final coordinates. +79: +79: Writing final coordinates. 79: 79: Writing final coordinates. -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (9 ms) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (6 ms) 79: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: @@ -297929,33 +297930,35 @@ 79: verlet-buffer-tolerance. 79: 79: Generating 1-4 interactions: fudge = 0.5 -79: Setting the LD random seed to -127205377 +79: +79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You have set rlist larger than the interaction cut-off, but you also have +79: verlet-buffer-tolerance > 0. Will set rlist using +79: verlet-buffer-tolerance. +79: +79: Generating 1-4 interactions: fudge = 0.5 +79: Setting the LD random seed to -209750785 79: 79: Generated 3 of the 3 non-bonded parameter combinations 79: 79: Generated 3 of the 3 1-4 parameter combinations 79: 79: Excluding 2 bonded neighbours molecule type 'SOL' +79: Setting the LD random seed to -48506882 79: -79: Setting gen_seed to -1421017089 -79: -79: Velocities were taken from a Maxwell distribution at 278 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 +79: Generated 3 of the 3 non-bonded parameter combinations 79: -79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You are using a plain Coulomb cut-off, which might produce artifacts. -79: You might want to consider using PME electrostatics. +79: Generated 3 of the 3 1-4 parameter combinations 79: +79: Excluding 2 bonded neighbours molecule type 'SOL' 79: +79: Setting gen_seed to -91260290 79: -79: There were 2 NOTEs +79: Velocities were taken from a Maxwell distribution at 278 K 79: -79: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -79: You have set rlist larger than the interaction cut-off, but you also have -79: verlet-buffer-tolerance > 0. Will set rlist using -79: verlet-buffer-tolerance. +79: Setting gen_seed to -1696759980 79: -79: Generating 1-4 interactions: fudge = 0.5 +79: Velocities were taken from a Maxwell distribution at 298 K 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 79: @@ -297964,22 +297967,20 @@ 79: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 79: 79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: This run will generate roughly 0 Mb of data -79: Setting the LD random seed to -702546311 -79: -79: Generated 3 of the 3 non-bonded parameter combinations +79: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +79: You are using a plain Coulomb cut-off, which might produce artifacts. +79: You might want to consider using PME electrostatics. 79: -79: Generated 3 of the 3 1-4 parameter combinations 79: -79: Excluding 2 bonded neighbours molecule type 'SOL' 79: -79: Setting gen_seed to -554798986 +79: There were 2 NOTEs +79: Number of degrees of freedom in T-Coupling group System is 9.00 79: -79: Velocities were taken from a Maxwell distribution at 298 K +79: This run will generate roughly 0 Mb of data 79: 79: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -79: Number of degrees of freedom in T-Coupling group System is 9.00 79: 79: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 79: @@ -297997,6 +297998,9 @@ 79: 79: There were 2 NOTEs 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 +79: 79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 79: 79: This is simulation 1 out of 2 running as a composite GROMACS @@ -298005,16 +298009,6 @@ 79: Using 2 MPI processes 79: Using 1 OpenMP thread per MPI process 79: -79: -79: NOTE: The number of threads is not equal to the number of (logical) cpus -79: and the -pin option is set to auto: will not pin threads to cpus. -79: This can lead to significant performance degradation. -79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: starting mdrun 'spc2' -79: 100 steps, 0.1 ps. -79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -79: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 -79: 79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: @@ -298026,41 +298020,48 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: +79: NOTE: The number of threads is not equal to the number of (logical) cpus +79: and the -pin option is set to auto: will not pin threads to cpus. +79: This can lead to significant performance degradation. +79: Consider using -pin on (and -pinoffset in case you run multiple jobs). +79: starting mdrun 'spc2' +79: 100 steps, 0.1 ps. 79: starting mdrun 'spc2' 79: 100 steps, 0.1 ps. -79: -79: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: 79: Step 5: Run time exceeded 0.000 hours, will terminate the run within 2 steps 79: +79: Step 6: Run time exceeded 0.000 hours, will terminate the run within 2 steps +79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 3.5%. -79: The balanceable part of the MD step is 6%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.2%. +79: Average load imbalance: 1.8%. +79: The balanceable part of the MD step is 7%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.1%. 79: 79: -79: NOTE: 28 % of the run time was spent in domain decomposition, -79: 8 % of the run time was spent in pair search, -79: you might want to increase nstlist (this has no effect on accuracy) -79: -79: NOTE: 22 % of the run time was spent communicating energies, -79: you might want to increase some nst* mdp options -79: 79: 79: Dynamic load balancing report: 79: DLB was off during the run due to low measured imbalance. -79: Average load imbalance: 5.0%. -79: The balanceable part of the MD step is 8%, load imbalance is computed from this. -79: Part of the total run time spent waiting due to load imbalance: 0.4%. +79: Average load imbalance: 8.1%. +79: The balanceable part of the MD step is 6%, load imbalance is computed from this. +79: Part of the total run time spent waiting due to load imbalance: 0.5%. +79: 79: +79: NOTE: 27 % of the run time was spent in domain decomposition, +79: 8 % of the run time was spent in pair search, +79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 31 % of the run time was spent in domain decomposition, -79: 3 % of the run time was spent in pair search, +79: NOTE: 28 % of the run time was spent in domain decomposition, +79: 9 % of the run time was spent in pair search, 79: you might want to increase nstlist (this has no effect on accuracy) 79: -79: NOTE: 18 % of the run time was spent communicating energies, +79: NOTE: 21 % of the run time was spent communicating energies, +79: you might want to increase some nst* mdp options +79: +79: NOTE: 22 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 79: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -298068,15 +298069,17 @@ 79: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: -79: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 +79: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 79: 79: -79: This is simulation 1 out of 2 running as a composite GROMACS +79: This is simulation 0 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes +79: Using 1 OpenMP thread per MPI process 79: -79: This is simulation 0 out of 2 running as a composite GROMACS +79: +79: This is simulation 1 out of 2 running as a composite GROMACS 79: multi-simulation job. Setup for this simulation: 79: 79: Using 2 MPI processes @@ -298087,15 +298090,13 @@ 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). -79: Using 1 OpenMP thread per MPI process -79: 79: 79: NOTE: The number of threads is not equal to the number of (logical) cpus 79: and the -pin option is set to auto: will not pin threads to cpus. 79: This can lead to significant performance degradation. 79: Consider using -pin on (and -pinoffset in case you run multiple jobs). 79: starting mdrun 'spc2' -79: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +79: 9 steps, 0.0 ps (continuing from step 7, 0.0 ps). 79: starting mdrun 'spc2' 79: 8 steps, 0.0 ps (continuing from step 6, 0.0 ps). 79: @@ -298107,20 +298108,20 @@ 79: 79: Writing final coordinates. 79: +79: Writing final coordinates. +79: 79: NOTE: 37 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options 79: -79: Writing final coordinates. -79: -79: NOTE: 29 % of the run time was spent communicating energies, +79: NOTE: 36 % of the run time was spent communicating energies, 79: you might want to increase some nst* mdp options -79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (8 ms) -79: [----------] 2 tests from InNvt/MultiSimTerminationTest (18 ms total) +79: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (7 ms) +79: [----------] 2 tests from InNvt/MultiSimTerminationTest (14 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 6 tests from 2 test suites ran. (72 ms total) +79: [==========] 6 tests from 2 test suites ran. (57 ms total) 79: [ PASSED ] 6 tests. -79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.27 sec +79/96 Test #79: MdrunMultiSimTests ........................... Passed 0.20 sec test 80 Start 80: MdrunMultiSimReplexTests @@ -298132,19 +298133,23 @@ 80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: 80: +80: +80: There were 2 NOTEs +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using @@ -298161,23 +298166,8 @@ 80: 80: There were 2 NOTEs 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 0 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread -80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. @@ -298185,29 +298175,20 @@ 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: 80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 80: @@ -298219,58 +298200,38 @@ 80: 80: There were 2 NOTEs 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -80: -80: This is simulation 1 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Setting the LD random seed to -1619594513 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Setting gen_seed to -34738177 80: +80: Velocities were taken from a Maxwell distribution at 268 K 80: -80: There were 2 NOTEs -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: This is simulation 2 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 2 steps, 0.0 ps. -80: Setting the LD random seed to 1474260962 +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -1076101130 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Setting the LD random seed to -1155609 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -1636176963 +80: Setting gen_seed to -297878020 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 298 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298281,6 +298242,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -138960907 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -298288,9 +298250,9 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -541728780 +80: Setting gen_seed to -474249 80: -80: Velocities were taken from a Maxwell distribution at 288 K +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298301,7 +298263,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -402752521 +80: Setting the LD random seed to -570743041 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -298309,9 +298271,9 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -37886001 +80: Setting gen_seed to -1086473601 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Velocities were taken from a Maxwell distribution at 288 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298322,106 +298284,183 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1218050 +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: This is simulation 0 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Using 1 MPI process +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: This is simulation 2 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Setting gen_seed to -313172489 +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: Using 1 MPI process +80: Using 1 OpenMP thread 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: This is simulation 1 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: +80: +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: +80: Using 1 OpenMP thread 80: -80: This run will generate roughly 0 Mb of data +80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: 80: Writing final coordinates. 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: 80: Writing final coordinates. 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). +80: starting mdrun 'spc2' +80: 2 steps, 0.0 ps. +80: 80: Writing final coordinates. -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (8 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (9 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -268439558 +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using 80: verlet-buffer-tolerance. 80: 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 80: The Berendsen barostat does not generate any strictly correct ensemble, 80: and should not be used for new production simulations (in our opinion). 80: We recommend using the C-rescale barostat instead. 80: -80: Setting the LD random seed to -621158402 -80: Setting the LD random seed to 1442709366 -80: Setting the LD random seed to 1455135437 -80: Generating 1-4 interactions: fudge = 0.5 80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: Setting the LD random seed to 911977214 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations 80: -80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -629148786 +80: Setting gen_seed to -1778659905 80: -80: Velocities were taken from a Maxwell distribution at 278 K +80: Velocities were taken from a Maxwell distribution at 268 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298432,10 +298471,15 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -293683205 +80: +80: Generated 3 of the 3 non-bonded parameter combinations +80: +80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to -2024014769 +80: Setting gen_seed to -926941329 80: 80: Velocities were taken from a Maxwell distribution at 298 K 80: @@ -298448,64 +298492,52 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: +80: Setting the LD random seed to 1139796991 80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Setting gen_seed to 1071644155 80: +80: Velocities were taken from a Maxwell distribution at 278 K 80: -80: There were 2 NOTEs +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: There was 1 WARNING -80: Generated 3 of the 3 non-bonded parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -751312897 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: 80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Setting gen_seed to -292061197 -80: 80: -80: Setting gen_seed to -268443687 +80: Setting gen_seed to -1695558682 80: 80: Velocities were taken from a Maxwell distribution at 288 K -80: Velocities were taken from a Maxwell distribution at 268 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: There were 2 NOTEs +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: There was 1 WARNING -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: This run will generate roughly 0 Mb of data +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 3 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -298520,21 +298552,10 @@ 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: -80: There was 1 WARNING -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 3 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -298549,10 +298570,10 @@ 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -298585,45 +298606,9 @@ 80: 2 steps, 0.0 ps. 80: 80: Writing final coordinates. -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (7 ms) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (6 ms) 80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. -80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. -80: -80: -80: -80: There were 2 NOTEs -80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You have set rlist larger than the interaction cut-off, but you also have 80: verlet-buffer-tolerance > 0. Will set rlist using @@ -298631,48 +298616,6 @@ 80: 80: Generating 1-4 interactions: fudge = 0.5 80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Setting the LD random seed to -33574913 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 2143473657 -80: -80: Velocities were taken from a Maxwell distribution at 278 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data -80: Setting the LD random seed to -1677729794 -80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations -80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: -80: Setting gen_seed to 2130268126 -80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup -80: -80: This run will generate roughly 0 Mb of data 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -298703,17 +298646,33 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 12.8%. -80: The balanceable part of the MD step is 9%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.2%. 80: 80: 80: NOTE: 15 % of the run time was spent in domain decomposition, -80: 4 % of the run time was spent in pair search, +80: 5 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: @@ -298736,50 +298695,39 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 10%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 12%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 14 % of the run time was spent in domain decomposition, +80: NOTE: 16 % of the run time was spent in domain decomposition, 80: 4 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 29 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (7 ms) -80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 +80: Setting the LD random seed to -537069729 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting the LD random seed to -1116743708 +80: Setting gen_seed to 1274017439 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Velocities were taken from a Maxwell distribution at 298 K 80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: The Berendsen barostat does not generate any strictly correct ensemble, -80: and should not be used for new production simulations (in our opinion). -80: We recommend using the C-rescale barostat instead. +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Generating 1-4 interactions: fudge = 0.5 -80: Generating 1-4 interactions: fudge = 0.5 -80: Setting the LD random seed to -6293857 +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -17334814 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -298787,10 +298735,9 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 526825711 +80: Setting gen_seed to 2063564791 80: 80: Velocities were taken from a Maxwell distribution at 278 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298801,24 +298748,40 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (5 ms) +80: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 +80: Setting the LD random seed to -1343815828 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: There were 2 NOTEs +80: Setting gen_seed to -7303 +80: +80: Velocities were taken from a Maxwell distribution at 298 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: +80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -52953221 +80: +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: There was 1 WARNING 80: Generated 3 of the 3 1-4 parameter combinations 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Setting gen_seed to 1056546275 +80: Setting gen_seed to 1241251574 80: -80: Velocities were taken from a Maxwell distribution at 298 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298828,18 +298791,57 @@ 80: 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: +80: This run will generate roughly 0 Mb of data +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: -80: This run will generate roughly 0 Mb of data -80: 80: There were 2 NOTEs 80: 80: There was 1 WARNING 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: +80: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: The Berendsen barostat does not generate any strictly correct ensemble, +80: and should not be used for new production simulations (in our opinion). +80: We recommend using the C-rescale barostat instead. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. +80: +80: +80: +80: There were 2 NOTEs +80: +80: There was 1 WARNING +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 0 out of 2 running as a composite GROMACS @@ -298855,7 +298857,23 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 2 steps, 0.0 ps. -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: +80: Writing final coordinates. +80: +80: +80: Dynamic load balancing report: +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 0.6%. +80: The balanceable part of the MD step is 11%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: +80: +80: NOTE: 14 % of the run time was spent in domain decomposition, +80: 4 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 29 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: This is simulation 1 out of 2 running as a composite GROMACS @@ -298877,65 +298895,44 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.8%. +80: Average load imbalance: 2.9%. 80: The balanceable part of the MD step is 11%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: 80: -80: NOTE: 88 % of the run time was spent in domain decomposition, -80: 1 % of the run time was spent in pair search, +80: NOTE: 14 % of the run time was spent in domain decomposition, +80: 5 % of the run time was spent in pair search, 80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: Writing final coordinates. -80: -80: -80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 11%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. -80: -80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 28 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options -80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (14 ms) -80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (39 ms total) +80: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (5 ms) +80: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (27 ms total) 80: 80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 80: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +80: Setting the LD random seed to -34152965 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Setting the LD random seed to 1640726447 +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: +80: Setting gen_seed to -110104590 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Velocities were taken from a Maxwell distribution at 298 K 80: -80: Setting the LD random seed to -1610629385 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Setting the LD random seed to -1158762497 -80: Setting the LD random seed to -34658581 -80: Generating 1-4 interactions: fudge = 0.5 +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You have set rlist larger than the interaction cut-off, but you also have -80: verlet-buffer-tolerance > 0. Will set rlist using -80: verlet-buffer-tolerance. +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Generated 3 of the 3 1-4 parameter combinations +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -2305 80: 80: Generated 3 of the 3 non-bonded parameter combinations 80: @@ -298943,33 +298940,30 @@ 80: 80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' -80: Generating 1-4 interactions: fudge = 0.5 +80: Setting gen_seed to -335582370 80: -80: Generated 3 of the 3 non-bonded parameter combinations +80: Velocities were taken from a Maxwell distribution at 268 K 80: -80: Generated 3 of the 3 1-4 parameter combinations -80: Generating 1-4 interactions: fudge = 0.5 +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Setting gen_seed to 1401804223 +80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: -80: Velocities were taken from a Maxwell distribution at 298 K +80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 80: -80: Setting gen_seed to -1080033537 +80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: This run will generate roughly 0 Mb of data +80: Setting the LD random seed to -307233830 80: -80: Setting gen_seed to -357048333 +80: Generated 3 of the 3 non-bonded parameter combinations 80: -80: Velocities were taken from a Maxwell distribution at 268 K +80: Generated 3 of the 3 1-4 parameter combinations 80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Velocities were taken from a Maxwell distribution at 278 K +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: Number of degrees of freedom in T-Coupling group System is 9.00 -80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: Setting gen_seed to -22020163 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Velocities were taken from a Maxwell distribution at 278 K 80: 80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: @@ -298980,15 +298974,19 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +80: Setting the LD random seed to -1611923490 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -80: You are using a plain Coulomb cut-off, which might produce artifacts. -80: You might want to consider using PME electrostatics. +80: Generated 3 of the 3 non-bonded parameter combinations 80: +80: Generated 3 of the 3 1-4 parameter combinations 80: +80: Excluding 2 bonded neighbours molecule type 'SOL' 80: -80: There were 2 NOTEs +80: Setting gen_seed to -1128294659 +80: +80: Velocities were taken from a Maxwell distribution at 288 K +80: +80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 80: @@ -298998,7 +298996,15 @@ 80: 80: This run will generate roughly 0 Mb of data 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. +80: +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 +80: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: @@ -299006,41 +299012,45 @@ 80: 80: There were 2 NOTEs 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. 80: You might want to consider using PME electrostatics. 80: 80: 80: -80: This run will generate roughly 0 Mb of data -80: 80: There were 2 NOTEs -80: Generating 1-4 interactions: fudge = 0.5 80: -80: Generated 3 of the 3 non-bonded parameter combinations -80: -80: Generated 3 of the 3 1-4 parameter combinations +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Excluding 2 bonded neighbours molecule type 'SOL' +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Setting gen_seed to 2003828735 +80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You are using a plain Coulomb cut-off, which might produce artifacts. +80: You might want to consider using PME electrostatics. 80: -80: Velocities were taken from a Maxwell distribution at 288 K -80: Number of degrees of freedom in T-Coupling group System is 9.00 80: -80: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 80: -80: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +80: There were 2 NOTEs 80: -80: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +80: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +80: You have set rlist larger than the interaction cut-off, but you also have +80: verlet-buffer-tolerance > 0. Will set rlist using +80: verlet-buffer-tolerance. 80: -80: Note that mdrun will redetermine rlist based on the actual pair-list setup +80: Generating 1-4 interactions: fudge = 0.5 +80: Number of degrees of freedom in T-Coupling group System is 9.00 80: 80: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 80: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -299049,12 +299059,10 @@ 80: 80: 80: There were 2 NOTEs -80: -80: This run will generate roughly 0 Mb of data -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 1 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299068,7 +299076,7 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: @@ -299086,7 +299094,7 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: @@ -299104,11 +299112,11 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 1 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process @@ -299122,57 +299130,53 @@ 80: starting mdrun 'spc2' 80: 100 steps, 0.1 ps. 80: -80: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +80: Step 6: Run time exceeded 0.000 hours, will terminate the run within 400 steps 80: 80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: +80: NOTE: 11 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: +80: NOTE: 31 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: 80: Writing final coordinates. -80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 80: 80: -80: This is simulation 2 out of 4 running as a composite GROMACS +80: This is simulation 0 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process -80: Using 1 OpenMP thread +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +80: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 80: 80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: This is simulation 3 out of 4 running as a composite GROMACS +80: multi-simulation job. Setup for this simulation: 80: -80: Writing final coordinates. +80: Using 1 MPI process +80: Using 1 OpenMP thread +80: +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: 80: -80: This is simulation 0 out of 4 running as a composite GROMACS +80: This is simulation 2 out of 4 running as a composite GROMACS 80: multi-simulation job. Setup for this simulation: 80: 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: -80: -80: NOTE: The number of threads is not equal to the number of (logical) cpus -80: and the -pin option is set to auto: will not pin threads to cpus. -80: This can lead to significant performance degradation. -80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). -80: -80: Writing final coordinates. +80: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 80: @@ -299183,28 +299187,23 @@ 80: Using 1 MPI process 80: Using 1 OpenMP thread 80: +80: Using 1 OpenMP thread +80: 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. 80: This can lead to significant performance degradation. 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). -80: starting mdrun 'spc2' -80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). 80: -80: Writing final coordinates. -80: -80: NOTE: 13 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -80: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -80: -80: -80: This is simulation 3 out of 4 running as a composite GROMACS -80: multi-simulation job. Setup for this simulation: -80: -80: Using 1 MPI process -80: Using 1 OpenMP thread +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: +80: NOTE: The number of threads is not equal to the number of (logical) cpus +80: and the -pin option is set to auto: will not pin threads to cpus. +80: This can lead to significant performance degradation. +80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: 80: NOTE: The number of threads is not equal to the number of (logical) cpus 80: and the -pin option is set to auto: will not pin threads to cpus. @@ -299212,15 +299211,27 @@ 80: Consider using -pin on (and -pinoffset in case you run multiple jobs). 80: starting mdrun 'spc2' 80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: starting mdrun 'spc2' +80: 102 steps, 0.1 ps (continuing from step 100, 0.1 ps). +80: +80: Writing final coordinates. +80: +80: Writing final coordinates. +80: +80: Writing final coordinates. 80: 80: Writing final coordinates. -80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (24 ms) -80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (24 ms total) +80: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (13 ms) +80: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (13 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 5 tests from 2 test suites ran. (85 ms total) +80: [==========] 5 tests from 2 test suites ran. (57 ms total) 80: [ PASSED ] 5 tests. -80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.29 sec +80/96 Test #80: MdrunMultiSimReplexTests ..................... Passed 0.21 sec test 81 Start 81: MdrunMultiSimReplexEquivalenceTests @@ -299232,13 +299243,13 @@ 81: [----------] 8 tests from LF/ReplicaExchangeTest 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -299250,19 +299261,19 @@ 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -299272,9 +299283,21 @@ 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 298 K +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: 81: Velocities were taken from a Maxwell distribution at 268 K +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 278 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: @@ -299294,21 +299317,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -299316,8 +299329,6 @@ 81: 81: There were 2 NOTEs 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm @@ -299327,6 +299338,15 @@ 81: This run will generate roughly 0 Mb of data 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: 81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. @@ -299344,13 +299364,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299361,37 +299374,24 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: This is simulation 0 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: -81: Using 1 MPI process -81: Using 1 OpenMP thread +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: @@ -299404,16 +299404,33 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -299421,12 +299438,6 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: @@ -299444,16 +299455,16 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (164 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (184 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299461,13 +299472,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299475,13 +299486,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299489,13 +299500,13 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299503,62 +299514,61 @@ 81: system, you can probably ignore this warning. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 288 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Velocities were taken from a Maxwell distribution at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: There were 2 NOTEs 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: There was 1 WARNING 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: There were 2 NOTEs +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Velocities were taken from a Maxwell distribution at 278 K 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: There were 2 NOTEs +81: Velocities were taken from a Maxwell distribution at 298 K 81: -81: There was 1 WARNING +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -299577,6 +299587,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299588,18 +299599,7 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -299608,6 +299608,7 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299617,22 +299618,35 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 4 running as a composite GROMACS +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process -81: Using 1 OpenMP thread +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Using 1 MPI process 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 2 out of 4 running as a composite GROMACS @@ -299641,34 +299655,21 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -299676,8 +299677,18 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' @@ -299698,60 +299709,60 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (150 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (187 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -299763,20 +299774,16 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: 81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: There were 3 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299788,22 +299795,17 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Velocities were taken from a Maxwell distribution at 298 K 81: +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 3 NOTEs +81: Velocities were taken from a Maxwell distribution at 268 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -299822,15 +299824,14 @@ 81: 81: 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: There were 3 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 @@ -299841,6 +299842,8 @@ 81: 81: 81: +81: There were 3 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -299851,17 +299854,16 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: There were 3 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 4 running as a composite GROMACS @@ -299870,6 +299872,18 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -299877,6 +299891,17 @@ 81: Using 1 OpenMP thread 81: 81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -299888,6 +299913,13 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: 81: This is simulation 3 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -299899,29 +299931,8 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -299932,21 +299943,19 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (151 ms) -81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299954,18 +299963,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299973,18 +299982,18 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating @@ -299992,32 +300001,34 @@ 81: system, you can probably ignore this warning. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: 81: -81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are generating velocities so I am assuming you are equilibrating a 81: system. You are using Parrinello-Rahman pressure coupling, but this can 81: be unstable for equilibration. If your system crashes, try equilibrating 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (248 ms) +81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: @@ -300029,22 +300040,21 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 278 K 81: -81: Velocities were taken from a Maxwell distribution at 298 K 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: There were 3 NOTEs 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: There was 1 WARNING 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300063,24 +300073,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Velocities were taken from a Maxwell distribution at 268 K 81: -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: This run will generate roughly 0 Mb of data +81: Velocities were taken from a Maxwell distribution at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300090,11 +300094,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING +81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300103,17 +300106,14 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. 81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: There were 3 NOTEs +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There was 1 WARNING +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data 81: @@ -300126,18 +300126,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: 81: -81: Using 1 MPI process -81: Using 1 OpenMP thread 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 0 out of 4 running as a composite GROMACS @@ -300146,17 +300146,37 @@ 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 2 out of 4 running as a composite GROMACS +81: This is simulation 1 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 3 out of 4 running as a composite GROMACS +81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process @@ -300167,16 +300187,19 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: Writing final coordinates. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300184,18 +300207,6 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. -81: -81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -300206,58 +300217,48 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (150 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (197 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300274,16 +300275,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 0 out of 2 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Using 2 MPI processes -81: Using 1 OpenMP thread per MPI process +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 2 running as a composite GROMACS @@ -300300,50 +300302,59 @@ 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: -81: NOTE: The number of threads is not equal to the number of (logical) cpus -81: and the -pin option is set to auto: will not pin threads to cpus. -81: This can lead to significant performance degradation. -81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.4%. +81: Average load imbalance: 0.7%. +81: The balanceable part of the MD step is 45%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.3%. 81: 81: -81: NOTE: 11 % of the run time was spent in domain decomposition, -81: 3 % of the run time was spent in pair search, +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 5 % of the run time was spent communicating energies, +81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options -81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file -81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 0 out of 2 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: +81: +81: NOTE: The number of threads is not equal to the number of (logical) cpus +81: and the -pin option is set to auto: will not pin threads to cpus. +81: This can lead to significant performance degradation. +81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.7%. -81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Average load imbalance: 1.3%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: -81: NOTE: 11 % of the run time was spent in domain decomposition, -81: 3 % of the run time was spent in pair search, +81: NOTE: 13 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options +81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file +81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have @@ -300372,46 +300383,34 @@ 81: first with Berendsen pressure coupling. If you are not equilibrating the 81: system, you can probably ignore this warning. 81: -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (141 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (160 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: There were 2 NOTEs +81: Velocities were taken from a Maxwell distribution at 278 K 81: -81: There was 1 WARNING +81: Velocities were taken from a Maxwell distribution at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: There were 2 NOTEs +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There was 1 WARNING +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300423,28 +300422,40 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: This run will generate roughly 0 Mb of data 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This is simulation 1 out of 2 running as a composite GROMACS +81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: -81: This is simulation 0 out of 2 running as a composite GROMACS +81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes @@ -300472,37 +300483,37 @@ 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.1%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.5%. -81: -81: -81: NOTE: 15 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: Average load imbalance: 0.8%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: -81: NOTE: 7 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: Average load imbalance: 1.5%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.7%. 81: 81: -81: NOTE: 15 % of the run time was spent in domain decomposition, +81: NOTE: 13 % of the run time was spent in domain decomposition, 81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options +81: +81: NOTE: 13 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 6 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (142 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (160 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -300527,32 +300538,41 @@ 81: 1 81: 81: Generated 330891 of the 330891 non-bonded parameter combinations -81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 +81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: 81: Velocities were taken from a Maxwell distribution at 298 K 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Velocities were taken from a Maxwell distribution at 278 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: +81: There were 3 NOTEs 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: There were 3 NOTEs 81: -81: This run will generate roughly 0 Mb of data +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300564,24 +300584,15 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: There were 3 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: This run will generate roughly 0 Mb of data 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -300590,14 +300601,14 @@ 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes +81: Using 1 OpenMP thread per MPI process +81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 2 MPI processes 81: Using 1 OpenMP thread per MPI process 81: -81: Using 1 OpenMP thread per MPI process -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300615,42 +300626,42 @@ 81: 81: Writing final coordinates. 81: -81: Writing final coordinates. -81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. -81: The balanceable part of the MD step is 46%, load imbalance is computed from this. +81: Average load imbalance: 0.5%. +81: The balanceable part of the MD step is 47%, load imbalance is computed from this. 81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: -81: NOTE: 13 % of the run time was spent in domain decomposition, +81: NOTE: 14 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 1.6%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.8%. +81: Average load imbalance: 1.8%. +81: The balanceable part of the MD step is 48%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.9%. 81: 81: -81: NOTE: 14 % of the run time was spent in domain decomposition, -81: 3 % of the run time was spent in pair search, +81: NOTE: 13 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 7 % of the run time was spent communicating energies, +81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (141 ms) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (158 ms) 81: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: @@ -300699,16 +300710,16 @@ 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 298 K +81: Velocities were taken from a Maxwell distribution at 278 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 298 K 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: @@ -300717,6 +300728,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300727,17 +300739,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300748,7 +300749,16 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: @@ -300763,6 +300773,9 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 1 out of 2 running as a composite GROMACS @@ -300778,71 +300791,69 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.6%. -81: The balanceable part of the MD step is 47%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. +81: Average load imbalance: 1.0%. +81: The balanceable part of the MD step is 39%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.4%. 81: 81: -81: NOTE: 15 % of the run time was spent in domain decomposition, -81: 4 % of the run time was spent in pair search, +81: NOTE: 14 % of the run time was spent in domain decomposition, +81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: 81: NOTE: 6 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: +81: Writing final coordinates. +81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.2%. -81: The balanceable part of the MD step is 46%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: Average load imbalance: 0.6%. +81: The balanceable part of the MD step is 37%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. 81: 81: -81: NOTE: 15 % of the run time was spent in domain decomposition, +81: NOTE: 17 % of the run time was spent in domain decomposition, 81: 4 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: -81: NOTE: 6 % of the run time was spent communicating energies, +81: NOTE: 5 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (140 ms) -81: [----------] 8 tests from LF/ReplicaExchangeTest (1185 ms total) +81: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (157 ms) +81: [----------] 8 tests from LF/ReplicaExchangeTest (1458 ms total) 81: 81: [----------] 2 tests from VV/ReplicaExchangeTest 81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: 81: -81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. @@ -300850,56 +300861,55 @@ 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 -81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations +81: Generating 1-4 interactions: fudge = 0.5 +81: Generating 1-4 interactions: fudge = 0.5 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: -81: Generated 330891 of the 330891 1-4 parameter combinations -81: -81: Excluding 2 bonded neighbours molecule type 'SOL' -81: -81: Velocities were taken from a Maxwell distribution at 298 K -81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 278 K +81: Velocities were taken from a Maxwell distribution at 288 K 81: 81: Generated 330891 of the 330891 1-4 parameter combinations 81: 81: Excluding 2 bonded neighbours molecule type 'SOL' 81: -81: Velocities were taken from a Maxwell distribution at 268 K +81: Generated 330891 of the 330891 1-4 parameter combinations 81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: +81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 81: -81: There were 2 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 81: You are using a plain Coulomb cut-off, which might produce artifacts. 81: You might want to consider using PME electrostatics. 81: 81: 81: 81: There were 2 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: Velocities were taken from a Maxwell distribution at 278 K +81: +81: This run will generate roughly 0 Mb of data 81: +81: Excluding 2 bonded neighbours molecule type 'SOL' 81: +81: Velocities were taken from a Maxwell distribution at 298 K 81: -81: There were 2 NOTEs +81: Generated 330891 of the 330891 1-4 parameter combinations +81: +81: Excluding 2 bonded neighbours molecule type 'SOL' +81: +81: Velocities were taken from a Maxwell distribution at 268 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -300909,15 +300919,22 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: -81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +81: There were 2 NOTEs +81: Number of degrees of freedom in T-Coupling group System is 27.00 +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: +81: There were 2 NOTEs 81: 81: This run will generate roughly 0 Mb of data 81: @@ -300931,14 +300948,16 @@ 81: 81: This run will generate roughly 0 Mb of data 81: -81: Generated 330891 of the 330891 1-4 parameter combinations +81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Excluding 2 bonded neighbours molecule type 'SOL' +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. 81: -81: Velocities were taken from a Maxwell distribution at 288 K -81: Number of degrees of freedom in T-Coupling group System is 27.00 81: -81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +81: +81: There were 2 NOTEs 81: 81: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 81: @@ -300946,22 +300965,41 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. +81: This run will generate roughly 0 Mb of data +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +81: +81: This is simulation 0 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: +81: Using 1 MPI process +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: This run will generate roughly 0 Mb of data +81: This is simulation 3 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: 81: -81: There were 2 NOTEs -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +81: Using 1 MPI process 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: 81: This is simulation 2 out of 4 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: 81: Using 1 MPI process +81: This is simulation 1 out of 4 running as a composite GROMACS +81: multi-simulation job. Setup for this simulation: +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: +81: Using 1 OpenMP thread +81: 81: Using 1 OpenMP thread 81: 81: @@ -300969,19 +301007,6 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 0 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. @@ -300990,17 +301015,6 @@ 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 3 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. @@ -301008,23 +301022,20 @@ 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. 81: -81: Writing final coordinates. -81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: -81: This is simulation 1 out of 4 running as a composite GROMACS -81: multi-simulation job. Setup for this simulation: -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: 81: NOTE: The number of threads is not equal to the number of (logical) cpus 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -301035,6 +301046,8 @@ 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (185 ms) +81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 81: You have set rlist larger than the interaction cut-off, but you also have @@ -301047,8 +301060,6 @@ 81: verlet-buffer-tolerance > 0. Will set rlist using 81: verlet-buffer-tolerance. 81: -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (157 ms) -81: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generated 330891 of the 330891 non-bonded parameter combinations 81: Generating 1-4 interactions: fudge = 0.5 @@ -301074,15 +301085,6 @@ 81: 81: 81: There were 2 NOTEs -81: Number of degrees of freedom in T-Coupling group System is 27.00 -81: -81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -81: You are using a plain Coulomb cut-off, which might produce artifacts. -81: You might want to consider using PME electrostatics. -81: -81: -81: -81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301093,6 +301095,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Number of degrees of freedom in T-Coupling group System is 27.00 81: 81: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 81: @@ -301103,12 +301106,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +81: You are using a plain Coulomb cut-off, which might produce artifacts. +81: You might want to consider using PME electrostatics. +81: +81: +81: +81: There were 2 NOTEs 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -81: 81: This is simulation 1 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -301120,25 +301129,8 @@ 81: and the -pin option is set to auto: will not pin threads to cpus. 81: This can lead to significant performance degradation. 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). -81: starting mdrun 'spc2' -81: 16 steps, 0.0 ps. -81: -81: Writing final coordinates. -81: -81: -81: Dynamic load balancing report: -81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.8%. -81: The balanceable part of the MD step is 36%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.3%. -81: -81: -81: NOTE: 12 % of the run time was spent in domain decomposition, -81: 3 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) +81: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 81: -81: NOTE: 9 % of the run time was spent communicating energies, -81: you might want to increase some nst* mdp options 81: This is simulation 0 out of 2 running as a composite GROMACS 81: multi-simulation job. Setup for this simulation: 81: @@ -301152,34 +301144,53 @@ 81: Consider using -pin on (and -pinoffset in case you run multiple jobs). 81: starting mdrun 'spc2' 81: 16 steps, 0.0 ps. +81: starting mdrun 'spc2' +81: 16 steps, 0.0 ps. +81: +81: Writing final coordinates. 81: 81: Writing final coordinates. 81: 81: 81: Dynamic load balancing report: 81: DLB was off during the run due to low measured imbalance. -81: Average load imbalance: 0.4%. +81: Average load imbalance: 1.6%. 81: The balanceable part of the MD step is 37%, load imbalance is computed from this. -81: Part of the total run time spent waiting due to load imbalance: 0.1%. +81: Part of the total run time spent waiting due to load imbalance: 0.6%. 81: 81: -81: NOTE: 12 % of the run time was spent in domain decomposition, +81: +81: Dynamic load balancing report: +81: DLB was off during the run due to low measured imbalance. +81: Average load imbalance: 0.5%. +81: The balanceable part of the MD step is 36%, load imbalance is computed from this. +81: Part of the total run time spent waiting due to load imbalance: 0.2%. +81: +81: +81: NOTE: 13 % of the run time was spent in domain decomposition, 81: 3 % of the run time was spent in pair search, 81: you might want to increase nstlist (this has no effect on accuracy) 81: +81: +81: NOTE: 12 % of the run time was spent in domain decomposition, +81: 4 % of the run time was spent in pair search, +81: you might want to increase nstlist (this has no effect on accuracy) +81: +81: NOTE: 7 % of the run time was spent communicating energies, +81: you might want to increase some nst* mdp options 81: NOTE: 8 % of the run time was spent communicating energies, 81: you might want to increase some nst* mdp options 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 81: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (139 ms) -81: [----------] 2 tests from VV/ReplicaExchangeTest (298 ms total) +81: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (144 ms) +81: [----------] 2 tests from VV/ReplicaExchangeTest (330 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 10 tests from 2 test suites ran. (1499 ms total) +81: [==========] 10 tests from 2 test suites ran. (1802 ms total) 81: [ PASSED ] 10 tests. -81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 1.66 sec +81/96 Test #81: MdrunMultiSimReplexEquivalenceTests .......... Passed 1.95 sec test 82 Start 82: MdrunMpi1RankPmeTests @@ -301189,7 +301200,7 @@ 82: [==========] Running 19 tests from 1 test suite. 82: [----------] Global test environment set-up. 82: [----------] 19 tests from ReproducesEnergies/PmeTest -82: Setting the LD random seed to -574096433 +82: Setting the LD random seed to 1992187903 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301235,7 +301246,7 @@ 82: For a correct single-point energy evaluation with nsteps = 0, use 82: continuation = yes to avoid constraining the input coordinates. 82: -82: Setting the LD random seed to -129 +82: Setting the LD random seed to -138445327 82: 82: Generated 8 of the 10 non-bonded parameter combinations 82: @@ -301249,13 +301260,13 @@ 82: Number of degrees of freedom in T-Coupling group rest is 13.00 82: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 82: -82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -82: 82: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 82: NVE simulation: will use the initial temperature of 966.268 K for 82: determining the Verlet buffer size 82: 82: +82: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +82: 82: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 82: 82: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm @@ -301275,9 +301286,9 @@ 82: 82: 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs +82: +82: This run will generate roughly 0 Mb of data 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -301295,11 +301306,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 199.5 +82: Time: 0.027 0.014 199.5 82: (ns/day) (hour/ns) -82: Performance: 120.608 0.199 +82: Performance: 131.741 0.182 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9952 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9712 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 82: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used @@ -301317,11 +301328,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.036 0.018 199.2 +82: Time: 0.029 0.015 199.5 82: (ns/day) (hour/ns) -82: Performance: 101.654 0.236 +82: Performance: 123.700 0.194 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (24 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (20 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -301338,7 +301349,7 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto +82: Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_auto 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: 82: it targets GPU execution, but no compatible devices were detected @@ -301360,12 +301371,16 @@ 82: starting mdrun 'spc-and-methanol' 82: 0 steps, 0.0 ps. 82: +82: NOTE: 29 % of the run time was spent in domain decomposition, +82: 10 % of the run time was spent in pair search, +82: you might want to increase nstlist (this has no effect on accuracy) +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.006 0.003 195.9 +82: Time: 0.039 0.020 199.4 82: (ns/day) (hour/ns) -82: Performance: 29.563 0.812 +82: Performance: 4.380 5.480 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29886 ms) +82: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29959 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -301462,11 +301477,11 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.029 0.015 199.5 +82: Time: 0.014 0.007 199.0 82: (ns/day) (hour/ns) -82: Performance: 124.779 0.192 +82: Performance: 250.202 0.096 82: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (20 ms) +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (21 ms) 82: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: ./src/programs/mdrun/tests/pmetest.cpp:309: Skipped 82: Test is being skipped because: @@ -301483,10 +301498,10 @@ 82: Non-GPU build of GROMACS. 82: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -82: [----------] 19 tests from ReproducesEnergies/PmeTest (39885 ms total) +82: [----------] 19 tests from ReproducesEnergies/PmeTest (39715 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 19 tests from 1 test suite ran. (39900 ms total) +82: [==========] 19 tests from 1 test suite ran. (39727 ms total) 82: [ PASSED ] 4 tests. 82: [ SKIPPED ] 15 tests, listed below: 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -301504,7 +301519,7 @@ 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 82: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 40.04 sec +82/96 Test #82: MdrunMpi1RankPmeTests ........................ Passed 39.87 sec test 83 Start 83: MdrunMpi2RankPmeTests @@ -301514,7 +301529,7 @@ 83: [==========] Running 19 tests from 1 test suite. 83: [----------] Global test environment set-up. 83: [----------] 19 tests from ReproducesEnergies/PmeTest -83: Setting the LD random seed to -646709349 +83: Setting the LD random seed to -13239812 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -301526,24 +301541,20 @@ 83: Number of degrees of freedom in T-Coupling group rest is 12.00 83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 83: +83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +83: +83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: NVE simulation: will use the initial temperature of 1046.791 K for 83: determining the Verlet buffer size 83: 83: -83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -83: -83: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -83: 83: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: Calculating fourier grid dimensions for X Y Z -83: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -83: -83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 83: The optimal PME mesh load for parallel simulations is below 0.5 @@ -301553,6 +301564,10 @@ 83: 83: 83: There were 2 NOTEs +83: Calculating fourier grid dimensions for X Y Z +83: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +83: +83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data 83: @@ -301560,7 +301575,23 @@ 83: For a correct single-point energy evaluation with nsteps = 0, use 83: continuation = yes to avoid constraining the input coordinates. 83: -83: Setting the LD random seed to -873074729 +83: Number of degrees of freedom in T-Coupling group rest is 13.00 +83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +83: +83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: NVE simulation: will use the initial temperature of 966.268 K for +83: determining the Verlet buffer size +83: +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +83: The optimal PME mesh load for parallel simulations is below 0.5 +83: and for highly parallel simulations between 0.25 and 0.33, +83: for higher performance, increase the cut-off and the PME grid spacing. +83: +83: +83: +83: There were 3 NOTEs +83: Setting the LD random seed to -1887578529 83: 83: Generated 8 of the 10 non-bonded parameter combinations 83: @@ -301571,13 +301602,6 @@ 83: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/spc-and-methanol.gro' 83: 83: Searching the wall atom type(s) -83: Number of degrees of freedom in T-Coupling group rest is 13.00 -83: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -83: -83: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: NVE simulation: will use the initial temperature of 966.268 K for -83: determining the Verlet buffer size -83: 83: 83: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 83: @@ -301594,15 +301618,6 @@ 83: Estimate for the relative computational load of the PME mesh part: 1.00 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -83: The optimal PME mesh load for parallel simulations is below 0.5 -83: and for highly parallel simulations between 0.25 and 0.33, -83: for higher performance, increase the cut-off and the PME grid spacing. -83: -83: -83: -83: There were 3 NOTEs 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -301621,21 +301636,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 5.3%. -83: The balanceable part of the MD step is 7%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.4%. -83: +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 6.8%. +83: The balanceable part of the MD step is 31%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 2.1%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: -83: NOTE: 6 % of the run time was spent communicating energies, -83: you might want to increase some nst* mdp options 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.044 0.011 398.4 +83: Time: 1.087 0.272 399.9 83: (ns/day) (hour/ns) -83: Performance: 165.820 0.145 +83: Performance: 6.677 3.594 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (9686 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_cpu (10038 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -301654,18 +301667,19 @@ 83: 83: 83: Dynamic load balancing report: -83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 3.1%. -83: The balanceable part of the MD step is 7%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.2%. +83: DLB was turned on during the run due to measured imbalance. +83: Average load imbalance: 10.6%. +83: The balanceable part of the MD step is 28%, load imbalance is computed from this. +83: Part of the total run time spent waiting due to load imbalance: 3.0%. +83: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 83: 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.040 0.010 398.4 +83: Time: 0.497 0.124 399.8 83: (ns/day) (hour/ns) -83: Performance: 182.987 0.131 +83: Performance: 14.583 1.646 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_0__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (15 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_auto (143 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -301687,11 +301701,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.007 0.002 383.9 +83: Time: 0.007 0.002 382.6 83: (ns/day) (hour/ns) -83: Performance: 44.690 0.537 +83: Performance: 45.296 0.530 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_0__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29921 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_cpu (29970 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_0__pme_gpu__pmefft_gpu @@ -301713,11 +301727,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.066 0.017 396.5 +83: Time: 0.055 0.014 396.1 83: (ns/day) (hour/ns) -83: Performance: 108.249 0.222 +83: Performance: 130.670 0.184 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5095 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_cpu (5310 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto 83: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used @@ -301735,11 +301749,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.072 0.018 396.5 +83: Time: 0.055 0.014 396.4 83: (ns/day) (hour/ns) -83: Performance: 99.559 0.241 +83: Performance: 131.231 0.183 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__notunepme__npme_1__pme_auto.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (25 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_auto (19 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -301761,11 +301775,11 @@ 83: 0 steps, 0.0 ps. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.012 0.003 363.6 +83: Time: 0.012 0.003 357.1 83: (ns/day) (hour/ns) -83: Performance: 26.178 0.917 +83: Performance: 25.222 0.952 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls__notunepme__npme_1__pme_cpu.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18905 ms) +83: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_cpu (18871 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu @@ -301789,25 +301803,25 @@ 83: 83: Dynamic load balancing report: 83: DLB was off during the run due to low measured imbalance. -83: Average load imbalance: 5.5%. +83: Average load imbalance: 8.5%. 83: The balanceable part of the MD step is 7%, load imbalance is computed from this. -83: Part of the total run time spent waiting due to load imbalance: 0.4%. +83: Part of the total run time spent waiting due to load imbalance: 0.6%. 83: 83: 83: Core t (s) Wall t (s) (%) 83: Time: 0.039 0.010 398.1 83: (ns/day) (hour/ns) -83: Performance: 185.225 0.130 +83: Performance: 183.949 0.130 83: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic__tunepme__npme_0__pme_cpu.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_cpu (15 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu (0 ms) 83: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu (0 ms) -83: [----------] 19 tests from ReproducesEnergies/PmeTest (63666 ms total) +83: [----------] 19 tests from ReproducesEnergies/PmeTest (64371 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 19 tests from 1 test suite ran. (63692 ms total) +83: [==========] 19 tests from 1 test suite ran. (64409 ms total) 83: [ PASSED ] 7 tests. 83: [ SKIPPED ] 12 tests, listed below: 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__notunepme__npme_0__pme_gpu__pmefft_cpu @@ -301822,7 +301836,7 @@ 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls__notunepme__npme_1__pme_gpu__pmefft_gpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_cpu 83: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic__tunepme__npme_0__pme_gpu__pmefft_gpu -83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 63.88 sec +83/96 Test #83: MdrunMpi2RankPmeTests ........................ Passed 64.65 sec test 84 Start 84: MdrunCoordinationBasicTests1Rank @@ -301881,7 +301895,7 @@ 84: Core t (s) Wall t (s) (%) 84: Time: 0.003 0.003 98.3 84: (ns/day) (hour/ns) -84: Performance: 437.791 0.055 +84: Performance: 550.004 0.044 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301912,9 +301926,9 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: There were 3 NOTEs -84: 84: This run will generate roughly 0 Mb of data +84: +84: There were 3 NOTEs 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -301928,9 +301942,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.6 +84: Time: 0.001 0.001 96.2 84: (ns/day) (hour/ns) -84: Performance: 1204.182 0.020 +84: Performance: 1139.374 0.021 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -301953,21 +301967,23 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). 84: Other settings require a global communication frequency of 4. @@ -301977,8 +301993,6 @@ 84: 84: 84: There were 5 NOTEs -84: -84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -301991,13 +302005,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 17 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.002 0.002 96.2 +84: Time: 0.001 0.001 95.3 84: (ns/day) (hour/ns) -84: Performance: 848.333 0.028 +84: Performance: 1887.437 0.013 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302016,15 +302027,15 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -84: 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +84: 84: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -302055,9 +302066,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.7 +84: Time: 0.001 0.001 95.1 84: (ns/day) (hour/ns) -84: Performance: 1366.288 0.018 +84: Performance: 1923.382 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302076,6 +302087,12 @@ 84: Excluding 1 bonded neighbours molecule type 'Argon' 84: 84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +84: Number of degrees of freedom in T-Coupling group System is 33.00 +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: NVE simulation: will use the initial temperature of 68.810 K for +84: determining the Verlet buffer size +84: 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302084,14 +302101,6 @@ 84: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: Number of degrees of freedom in T-Coupling group System is 33.00 -84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: NVE simulation: will use the initial temperature of 68.810 K for -84: determining the Verlet buffer size -84: -84: -84: This run will generate roughly 0 Mb of data 84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: COM removal frequency is set to (1). @@ -302102,6 +302111,8 @@ 84: 84: 84: There were 4 NOTEs +84: +84: This run will generate roughly 0 Mb of data 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -302115,9 +302126,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 95.8 +84: Time: 0.001 0.001 95.2 84: (ns/day) (hour/ns) -84: Performance: 1555.705 0.015 +84: Performance: 1945.246 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: @@ -302131,27 +302142,17 @@ 84: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 84: setting nstcomm equal to nstcalcenergy for less overhead 84: -84: Generated 1 of the 1 non-bonded parameter combinations -84: -84: Excluding 1 bonded neighbours molecule type 'Argon' -84: -84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 84: Number of degrees of freedom in T-Coupling group System is 33.00 84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: NVE simulation: will use the initial temperature of 68.810 K for 84: determining the Verlet buffer size 84: +84: Generated 1 of the 1 non-bonded parameter combinations 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: COM removal frequency is set to (1). -84: Other settings require a global communication frequency of 100. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 100. -84: +84: Excluding 1 bonded neighbours molecule type 'Argon' 84: -84: There were 4 NOTEs +84: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 84: @@ -302162,6 +302163,16 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: COM removal frequency is set to (1). +84: Other settings require a global communication frequency of 100. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 100. +84: +84: +84: There were 4 NOTEs 84: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI process @@ -302174,22 +302185,19 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 26 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.001 0.001 96.2 +84: Time: 0.001 0.001 95.5 84: (ns/day) (hour/ns) -84: Performance: 1180.417 0.020 +84: Performance: 1996.951 0.012 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (55 ms) -84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (56 ms total) +84: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (43 ms) +84: [----------] 1 test from BasicPropagators/PeriodicActionsTest (43 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 1 test from 1 test suite ran. (65 ms total) +84: [==========] 1 test from 1 test suite ran. (50 ms total) 84: [ PASSED ] 1 test. -84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.24 sec +84/96 Test #84: MdrunCoordinationBasicTests1Rank ............. Passed 0.22 sec test 85 Start 85: MdrunCoordinationBasicTests2Ranks @@ -302251,18 +302259,22 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 0.7%. -85: The balanceable part of the MD step is 56%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 0.4%. +85: Average load imbalance: 2.7%. +85: The balanceable part of the MD step is 57%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 12 % of the run time was spent in domain decomposition, +85: 2 % of the run time was spent in pair search, +85: you might want to increase nstlist (this has no effect on accuracy) +85: +85: NOTE: 34 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.008 0.004 182.8 +85: Time: 0.008 0.004 196.0 85: (ns/day) (hour/ns) -85: Performance: 348.292 0.069 +85: Performance: 362.335 0.066 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302314,23 +302326,23 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.1%. -85: The balanceable part of the MD step is 57%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.2%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 55%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.1%. 85: 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 31 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.002 192.1 +85: Time: 0.004 0.002 193.5 85: (ns/day) (hour/ns) -85: Performance: 939.473 0.026 +85: Performance: 743.180 0.032 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302350,15 +302362,15 @@ 85: Excluding 1 bonded neighbours molecule type 'Argon' 85: 85: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -85: -85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -85: 85: Number of degrees of freedom in T-Coupling group System is 33.00 85: 85: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: NVE simulation: will use the initial temperature of 68.810 K for 85: determining the Verlet buffer size 85: +85: +85: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +85: 85: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 85: 85: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -302393,29 +302405,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 5.8%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.9%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -85: +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 1.8%. +85: The balanceable part of the MD step is 32%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 0.6%. 85: -85: NOTE: 12 % of the run time was spent in domain decomposition, -85: 5 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) 85: -85: NOTE: 27 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.5 +85: Time: 0.003 0.001 192.2 85: (ns/day) (hour/ns) -85: Performance: 1092.013 0.022 +85: Performance: 990.290 0.024 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +85: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 85: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 85: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 85: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302474,19 +302481,20 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 2.2%. -85: The balanceable part of the MD step is 50%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.1%. +85: DLB was turned on during the run due to measured imbalance. +85: Average load imbalance: 4.8%. +85: The balanceable part of the MD step is 43%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 2.1%. +85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 85: 85: -85: NOTE: 32 % of the run time was spent communicating energies, +85: NOTE: 30 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.003 0.001 191.5 +85: Time: 0.002 0.001 191.5 85: (ns/day) (hour/ns) -85: Performance: 1119.701 0.021 +85: Performance: 1128.624 0.021 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -302551,18 +302559,18 @@ 85: 85: Dynamic load balancing report: 85: DLB was off during the run due to low measured imbalance. -85: Average load imbalance: 3.5%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 1.7%. +85: Average load imbalance: 2.0%. +85: The balanceable part of the MD step is 47%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.0%. 85: 85: -85: NOTE: 34 % of the run time was spent communicating energies, +85: NOTE: 33 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 192.2 +85: Time: 0.002 0.001 190.1 85: (ns/day) (hour/ns) -85: Performance: 1143.604 0.021 +85: Performance: 1351.452 0.018 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -302626,25 +302634,24 @@ 85: 85: 85: Dynamic load balancing report: -85: DLB was turned on during the run due to measured imbalance. -85: Average load imbalance: 4.8%. -85: The balanceable part of the MD step is 49%, load imbalance is computed from this. -85: Part of the total run time spent waiting due to load imbalance: 2.3%. -85: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +85: DLB was off during the run due to low measured imbalance. +85: Average load imbalance: 3.3%. +85: The balanceable part of the MD step is 46%, load imbalance is computed from this. +85: Part of the total run time spent waiting due to load imbalance: 1.5%. 85: 85: -85: NOTE: 33 % of the run time was spent communicating energies, +85: NOTE: 36 % of the run time was spent communicating energies, 85: you might want to increase some nst* mdp options 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.002 0.001 191.8 +85: Time: 0.002 0.001 192.4 85: (ns/day) (hour/ns) -85: Performance: 1257.521 0.019 +85: Performance: 1216.667 0.020 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 85: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) +85: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (56 ms) 85: [----------] 1 test from BasicPropagators/PeriodicActionsTest (57 ms total) 85: 85: [----------] Global test environment tear-down @@ -302707,9 +302714,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.003 0.003 98.4 +86: Time: 0.003 0.003 98.1 86: (ns/day) (hour/ns) -86: Performance: 423.060 0.057 +86: Performance: 457.969 0.052 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302756,9 +302763,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.002 0.002 96.6 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 941.123 0.026 +86: Performance: 1284.260 0.019 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -302815,9 +302822,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 1190.453 0.020 +86: Performance: 1606.413 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -302836,17 +302843,17 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -302875,9 +302882,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 1736.846 0.014 +86: Performance: 1763.192 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -302935,9 +302942,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.002 0.002 97.3 86: (ns/day) (hour/ns) -86: Performance: 2005.402 0.012 +86: Performance: 941.699 0.025 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: @@ -302956,17 +302963,17 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -302995,9 +303002,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 1395.378 0.017 +86: Performance: 1869.679 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (51 ms) @@ -303030,10 +303037,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303043,6 +303046,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303056,9 +303063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 1463.324 0.016 +86: Performance: 1460.549 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303087,10 +303094,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303100,6 +303103,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303113,9 +303120,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1308.259 0.018 +86: Performance: 1761.680 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303139,12 +303146,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303155,6 +303156,12 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: There were 3 NOTEs 86: @@ -303172,9 +303179,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.8 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2333.558 0.010 +86: Performance: 2184.608 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303206,10 +303213,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303219,6 +303222,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303232,9 +303239,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2222.436 0.011 +86: Performance: 2110.515 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -303292,9 +303299,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 75.3 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 1778.976 0.013 +86: Performance: 1759.164 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 86: @@ -303352,12 +303359,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2454.420 0.010 +86: Performance: 2232.099 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (32 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (33 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -303381,8 +303388,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303391,6 +303396,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -303407,7 +303414,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1860.644 0.013 +86: Performance: 1783.095 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303423,6 +303430,14 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303433,14 +303448,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303456,7 +303463,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2246.752 0.011 +86: Performance: 2146.548 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303474,6 +303481,14 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303484,14 +303499,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303505,9 +303512,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 94.6 86: (ns/day) (hour/ns) -86: Performance: 2730.760 0.009 +86: Performance: 2435.017 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303533,8 +303540,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303544,6 +303549,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303557,9 +303564,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 94.9 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2539.404 0.009 +86: Performance: 1769.269 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -303609,9 +303616,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2623.762 0.009 +86: Performance: 1744.222 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 86: @@ -303630,6 +303637,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303640,12 +303653,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -303661,12 +303668,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 2236.962 0.011 +86: Performance: 2442.741 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (26 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -303683,6 +303690,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -303693,12 +303706,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -303714,9 +303721,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2009.326 0.012 +86: Performance: 1942.792 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303739,8 +303746,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303750,6 +303755,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303763,9 +303770,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 1948.322 0.012 +86: Performance: 2315.142 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -303783,24 +303790,24 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 86: NVE simulation: will use the initial temperature of 68.810 K for 86: determining the Verlet buffer size 86: -86: -86: There were 3 NOTEs -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -303814,9 +303821,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.4 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2738.042 0.009 +86: Performance: 2593.934 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -303866,9 +303873,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2632.732 0.009 +86: Performance: 2428.299 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -303918,9 +303925,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2589.573 0.009 +86: Performance: 2398.051 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 86: @@ -303970,12 +303977,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2717.509 0.009 +86: Performance: 2441.773 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304019,9 +304026,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2079.174 0.012 +86: Performance: 2023.183 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304037,6 +304044,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304047,9 +304057,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304064,9 +304071,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2515.555 0.010 +86: Performance: 2380.446 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304084,6 +304091,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304095,16 +304112,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304119,9 +304126,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 95.0 +86: Time: 0.001 0.001 94.7 86: (ns/day) (hour/ns) -86: Performance: 2996.398 0.008 +86: Performance: 2632.732 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304140,16 +304147,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -304161,6 +304158,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304175,9 +304182,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.7 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2197.073 0.011 +86: Performance: 2446.622 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -304198,16 +304205,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -304217,6 +304214,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304231,9 +304238,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.8 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2919.713 0.008 +86: Performance: 1852.253 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 86: @@ -304287,12 +304294,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.0 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2904.570 0.008 +86: Performance: 2372.196 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -304315,7 +304322,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304326,6 +304332,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -304344,9 +304351,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2072.181 0.012 +86: Performance: 1905.535 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304368,6 +304375,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304378,11 +304390,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304397,9 +304404,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2407.422 0.010 +86: Performance: 2262.429 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304431,13 +304438,13 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: 86: There was 1 WARNING +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304452,9 +304459,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 95.0 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2961.824 0.008 +86: Performance: 2591.752 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304481,10 +304488,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304494,6 +304497,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304508,9 +304515,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2795.188 0.009 +86: Performance: 2429.256 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -304535,6 +304542,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304545,7 +304553,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -304564,9 +304571,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2770.051 0.009 +86: Performance: 2473.141 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 86: @@ -304591,11 +304598,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304606,6 +304608,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304620,12 +304627,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2809.208 0.009 +86: Performance: 2491.142 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -304642,6 +304649,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304652,7 +304660,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304669,9 +304676,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2071.484 0.012 +86: Performance: 1958.853 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304687,6 +304694,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304696,10 +304704,9 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304714,9 +304721,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2438.873 0.010 +86: Performance: 2238.588 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -304734,6 +304741,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304744,9 +304754,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304761,9 +304768,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2933.616 0.008 +86: Performance: 2638.370 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -304782,6 +304789,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304792,7 +304800,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304809,9 +304816,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.0 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2816.915 0.009 +86: Performance: 2305.611 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -304832,6 +304839,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304841,8 +304850,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304857,9 +304864,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 2796.457 0.009 +86: Performance: 1686.910 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 86: @@ -304878,6 +304885,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304888,7 +304896,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -304905,12 +304912,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.0 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2792.654 0.009 +86: Performance: 2360.381 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -304927,6 +304934,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -304937,9 +304947,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -304956,7 +304963,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2147.297 0.011 +86: Performance: 1977.719 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304999,9 +305006,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2465.224 0.010 +86: Performance: 2265.757 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305019,6 +305026,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305029,7 +305037,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -305046,9 +305053,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 95.2 +86: Time: 0.001 0.001 94.9 86: (ns/day) (hour/ns) -86: Performance: 2997.856 0.008 +86: Performance: 2625.999 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305070,6 +305077,7 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -305077,7 +305085,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -305094,9 +305101,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2844.226 0.008 +86: Performance: 2444.680 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305115,6 +305122,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305125,9 +305135,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305142,9 +305149,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2873.411 0.008 +86: Performance: 2424.476 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 86: @@ -305190,12 +305197,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.3 86: (ns/day) (hour/ns) -86: Performance: 2862.729 0.008 +86: Performance: 2454.420 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -305217,9 +305224,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305230,6 +305234,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305244,9 +305251,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2220.034 0.011 +86: Performance: 2003.445 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305267,6 +305274,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305277,9 +305287,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305294,9 +305301,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.6 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2622.645 0.009 +86: Performance: 2319.501 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305321,6 +305328,7 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -305329,7 +305337,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). @@ -305354,9 +305361,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 94.9 +86: Time: 0.001 0.001 72.5 86: (ns/day) (hour/ns) -86: Performance: 3172.293 0.008 +86: Performance: 2009.982 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305380,7 +305387,8 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305390,9 +305398,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. 86: Note that this will require additional global communication steps, @@ -305415,9 +305422,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 94.9 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 3000.776 0.008 +86: Performance: 2353.168 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -305476,9 +305483,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 94.9 +86: Time: 0.001 0.001 94.8 86: (ns/day) (hour/ns) -86: Performance: 3003.702 0.008 +86: Performance: 2426.386 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 86: @@ -305537,12 +305544,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2914.188 0.008 +86: Performance: 2522.766 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (22 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -305570,6 +305577,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305580,7 +305588,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: @@ -305599,9 +305606,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2080.579 0.012 +86: Performance: 1932.432 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305628,21 +305635,21 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305657,9 +305664,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.4 86: (ns/day) (hour/ns) -86: Performance: 2494.167 0.010 +86: Performance: 2280.012 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -305688,6 +305695,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305698,11 +305710,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305717,9 +305724,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 92.8 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 3003.702 0.008 +86: Performance: 2608.211 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -305751,10 +305758,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305764,6 +305767,10 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305778,9 +305785,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 94.9 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2950.476 0.008 +86: Performance: 2454.420 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -305810,6 +305817,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305820,11 +305832,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305839,9 +305846,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.0 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2905.940 0.008 +86: Performance: 2488.123 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 86: @@ -305866,6 +305873,11 @@ 86: and should not be used for new production simulations (in our opinion). 86: We recommend using the C-rescale barostat instead. 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305876,16 +305888,11 @@ 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305900,12 +305907,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2691.391 0.009 +86: Performance: 2434.055 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -305927,6 +305934,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -305937,9 +305947,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -305954,9 +305961,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1979.625 0.012 +86: Performance: 1955.123 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305972,6 +305979,9 @@ 86: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 86: 1 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Generated 1 of the 1 non-bonded parameter combinations 86: 86: Excluding 1 bonded neighbours molecule type 'Argon' @@ -305987,9 +305997,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306004,9 +306011,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 78.9 86: (ns/day) (hour/ns) -86: Performance: 1839.532 0.013 +86: Performance: 1873.090 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306032,6 +306039,9 @@ 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -306039,9 +306049,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306056,9 +306063,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.1 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2874.752 0.008 +86: Performance: 2535.224 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306084,8 +306091,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306094,6 +306099,8 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 3 NOTEs +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -306111,7 +306118,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2621.529 0.009 +86: Performance: 2454.420 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -306137,7 +306144,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -306146,6 +306152,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -306162,9 +306169,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.3 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2682.017 0.009 +86: Performance: 2445.651 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 86: @@ -306188,6 +306195,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306198,9 +306208,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306215,12 +306222,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 94.9 +86: Time: 0.001 0.001 95.2 86: (ns/day) (hour/ns) -86: Performance: 2818.204 0.009 +86: Performance: 2488.123 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -306269,9 +306276,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2013.266 0.012 +86: Performance: 1942.792 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306319,9 +306326,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.5 86: (ns/day) (hour/ns) -86: Performance: 2421.617 0.010 +86: Performance: 2266.591 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306344,6 +306351,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306354,7 +306362,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -306371,9 +306378,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.2 +86: Time: 0.001 0.001 95.0 86: (ns/day) (hour/ns) -86: Performance: 2858.744 0.008 +86: Performance: 2618.187 0.009 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306397,6 +306404,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306407,9 +306417,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306424,9 +306431,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.1 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2121.417 0.011 +86: Performance: 2477.119 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -306479,7 +306486,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2693.745 0.009 +86: Performance: 2472.148 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 86: @@ -306530,12 +306537,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.2 +86: Time: 0.001 0.001 95.1 86: (ns/day) (hour/ns) -86: Performance: 2696.102 0.009 +86: Performance: 2476.123 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -306554,6 +306561,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306563,8 +306572,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306579,9 +306586,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 2176.888 0.011 +86: Performance: 1931.221 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306624,9 +306631,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2519.670 0.010 +86: Performance: 2192.382 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -306644,19 +306651,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 4. 86: Note that this will require additional global communication steps, @@ -306665,6 +306662,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306679,9 +306686,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 95.7 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 3040.767 0.008 +86: Performance: 2475.128 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -306700,7 +306707,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: +86: which wi 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306716,7 +306723,7 @@ 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. +86: ll reduce performance when using multiple ranks. 86: Consider setting nstcomm to a multiple of 100. 86: 86: @@ -306735,9 +306742,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.7 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2928.039 0.008 +86: Performance: 2431.174 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -306756,12 +306763,12 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -306791,9 +306798,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.5 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2895.016 0.008 +86: Performance: 2498.213 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 86: @@ -306812,6 +306819,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306822,7 +306830,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 86: COM removal frequency is set to (5). @@ -306847,12 +306854,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.6 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2910.058 0.008 +86: Performance: 2485.112 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (25 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -306875,6 +306882,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -306885,11 +306897,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -306904,9 +306911,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.6 86: (ns/day) (hour/ns) -86: Performance: 2101.157 0.011 +86: Performance: 1925.787 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306957,9 +306964,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.5 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2423.522 0.010 +86: Performance: 2189.266 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307012,9 +307019,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.000 95.9 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2947.652 0.008 +86: Performance: 2493.158 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307039,6 +307046,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307049,7 +307057,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -307068,9 +307075,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2691.391 0.009 +86: Performance: 2374.025 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307095,6 +307102,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307105,7 +307113,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: @@ -307126,7 +307133,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2752.723 0.009 +86: Performance: 2287.632 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 86: @@ -307180,12 +307187,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.9 86: (ns/day) (hour/ns) -86: Performance: 2772.544 0.009 +86: Performance: 2343.322 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -307202,7 +307209,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307213,6 +307219,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -307229,9 +307236,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 2089.754 0.011 +86: Performance: 1851.140 0.013 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307249,6 +307256,8 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: +86: There were 2 NOTEs +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307258,8 +307267,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307274,9 +307281,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.4 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 2412.135 0.010 +86: Performance: 1784.645 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307294,9 +307301,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307307,6 +307311,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307321,9 +307328,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.000 0.001 95.8 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2845.540 0.008 +86: Performance: 2513.502 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307342,9 +307349,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307355,6 +307359,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307369,9 +307376,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2679.684 0.009 +86: Performance: 2406.482 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -307390,6 +307397,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307400,9 +307410,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307417,9 +307424,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.8 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2696.102 0.009 +86: Performance: 2398.051 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 86: @@ -307438,6 +307445,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307448,9 +307458,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -307467,10 +307474,10 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2690.216 0.009 +86: Performance: 2381.366 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -307514,9 +307521,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.9 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 2039.932 0.012 +86: Performance: 1935.468 0.012 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307532,6 +307539,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307542,7 +307550,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -307559,9 +307566,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2366.728 0.010 +86: Performance: 2188.488 0.011 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307606,9 +307613,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.0 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2816.915 0.009 +86: Performance: 2481.109 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307654,9 +307661,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.7 86: (ns/day) (hour/ns) -86: Performance: 2657.719 0.009 +86: Performance: 2345.106 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -307702,9 +307709,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.6 86: (ns/day) (hour/ns) -86: Performance: 2680.850 0.009 +86: Performance: 2358.573 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 86: @@ -307723,6 +307730,7 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -307733,7 +307741,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -307750,12 +307757,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 95.9 +86: Time: 0.001 0.001 95.8 86: (ns/day) (hour/ns) -86: Performance: 2702.015 0.009 +86: Performance: 2334.442 0.010 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (24 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -307779,8 +307786,6 @@ 86: determining the Verlet buffer size 86: 86: -86: There were 3 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307790,6 +307795,8 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307805,7 +307812,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 98.0 86: (ns/day) (hour/ns) -86: Performance: 1719.875 0.014 +86: Performance: 1440.738 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307821,14 +307828,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -307839,6 +307838,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307852,9 +307859,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1950.172 0.012 +86: Performance: 1742.249 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -307911,9 +307918,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 2232.099 0.011 +86: Performance: 2029.850 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -307932,6 +307939,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -307948,16 +307965,6 @@ 86: 86: 86: There were 4 NOTEs -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -307971,9 +307978,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 2143.561 0.011 +86: Performance: 1869.112 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -307992,6 +307999,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -307999,7 +308016,7 @@ 86: determining the Verlet buffer size 86: 86: -86: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 100. 86: Note that this will require additional global communication steps, @@ -308008,16 +308025,6 @@ 86: 86: 86: There were 4 NOTEs -86: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308031,9 +308038,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 2151.045 0.011 +86: Performance: 1873.090 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 86: @@ -308091,12 +308098,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 2130.219 0.011 +86: Performance: 1900.831 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (23 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308152,9 +308159,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 98.2 +86: Time: 0.001 0.001 98.0 86: (ns/day) (hour/ns) -86: Performance: 1609.771 0.015 +86: Performance: 1477.006 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308209,9 +308216,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.9 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 1851.140 0.013 +86: Performance: 1684.603 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308268,9 +308275,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.7 86: (ns/day) (hour/ns) -86: Performance: 2113.411 0.011 +86: Performance: 1439.391 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308302,6 +308309,10 @@ 86: determining the Verlet buffer size 86: 86: +86: There were 3 NOTEs +86: +86: There was 1 WARNING +86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308311,10 +308322,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: -86: There were 3 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308328,9 +308335,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1948.322 0.012 +86: Performance: 1729.047 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -308355,14 +308362,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308374,6 +308373,14 @@ 86: 86: There was 1 WARNING 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used @@ -308388,9 +308395,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1970.759 0.012 +86: Performance: 1777.436 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 86: @@ -308415,16 +308422,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -308435,6 +308432,16 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308448,12 +308455,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.7 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1986.007 0.012 +86: Performance: 1791.912 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (24 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -308472,6 +308479,12 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 86: @@ -308480,12 +308493,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: 86: 86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -308501,9 +308508,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 98.2 +86: Time: 0.001 0.001 97.9 86: (ns/day) (hour/ns) -86: Performance: 1591.473 0.015 +86: Performance: 1486.271 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308550,9 +308557,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.6 86: (ns/day) (hour/ns) -86: Performance: 1845.594 0.013 +86: Performance: 1714.133 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308601,9 +308608,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.3 86: (ns/day) (hour/ns) -86: Performance: 2101.157 0.011 +86: Performance: 1861.207 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308622,14 +308629,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308640,6 +308639,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308653,9 +308660,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1981.535 0.012 +86: Performance: 1758.160 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -308674,14 +308681,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308692,6 +308691,14 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308705,9 +308712,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.5 86: (ns/day) (hour/ns) -86: Performance: 1972.021 0.012 +86: Performance: 1719.395 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 86: @@ -308726,6 +308733,14 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +86: NVE simulation: will use the initial temperature of 68.810 K for +86: determining the Verlet buffer size +86: +86: +86: There were 3 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 86: @@ -308736,14 +308751,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -86: NVE simulation: will use the initial temperature of 68.810 K for -86: determining the Verlet buffer size -86: -86: -86: There were 3 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -308757,12 +308764,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1978.989 0.012 +86: Performance: 1660.090 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (24 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (26 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -308806,9 +308813,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1695.265 0.014 +86: Performance: 1515.148 0.016 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308851,9 +308858,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1953.883 0.012 +86: Performance: 1731.963 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -308906,9 +308913,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.2 86: (ns/day) (hour/ns) -86: Performance: 2241.846 0.011 +86: Performance: 1990.499 0.012 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -308962,9 +308969,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 2075.672 0.012 +86: Performance: 1869.679 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -308983,16 +308990,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -309004,6 +309001,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309018,9 +309025,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 2088.337 0.011 +86: Performance: 1846.147 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 86: @@ -309039,17 +309046,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 86: COM removal frequency is set to (5). @@ -309060,6 +309061,12 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309074,12 +309081,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.7 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 2100.441 0.011 +86: Performance: 1846.147 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (24 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -309102,11 +309109,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309117,6 +309119,11 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309131,9 +309138,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1537.074 0.016 +86: Performance: 1408.780 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309184,9 +309191,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1550.225 0.015 +86: Performance: 1578.021 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309239,9 +309246,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.6 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 1955.123 0.012 +86: Performance: 1839.532 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309268,10 +309275,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309280,6 +309283,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING +86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -309295,9 +309302,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1941.568 0.012 +86: Performance: 1765.719 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -309322,11 +309329,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309335,6 +309337,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -309351,9 +309358,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.5 86: (ns/day) (hour/ns) -86: Performance: 1887.437 0.013 +86: Performance: 1749.672 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 86: @@ -309378,6 +309385,11 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs +86: +86: There was 1 WARNING 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309388,11 +309400,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs -86: -86: There was 1 WARNING 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309407,12 +309414,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.4 86: (ns/day) (hour/ns) -86: Performance: 1907.895 0.013 +86: Performance: 1770.286 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (25 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -309456,9 +309463,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1545.946 0.016 +86: Performance: 1419.165 0.017 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309474,9 +309481,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309487,6 +309491,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309501,9 +309508,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 96.8 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1772.323 0.014 +86: Performance: 1327.714 0.018 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309548,9 +309555,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.1 86: (ns/day) (hour/ns) -86: Performance: 2046.029 0.012 +86: Performance: 1858.960 0.013 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309577,11 +309584,11 @@ 86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309596,9 +309603,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1966.984 0.012 +86: Performance: 1761.176 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -309644,9 +309651,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1958.231 0.012 +86: Performance: 1753.157 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 86: @@ -309665,9 +309672,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -309678,6 +309682,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309692,12 +309699,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.3 86: (ns/day) (hour/ns) -86: Performance: 1973.917 0.012 +86: Performance: 1744.222 0.014 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (25 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (27 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -309723,10 +309730,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309741,9 +309748,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1380.061 0.017 +86: Performance: 1265.269 0.019 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309786,9 +309793,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1497.107 0.016 +86: Performance: 1395.378 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309808,16 +309815,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309827,6 +309824,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309841,9 +309848,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.7 86: (ns/day) (hour/ns) -86: Performance: 1679.093 0.014 +86: Performance: 1573.587 0.015 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309897,9 +309904,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1600.154 0.015 +86: Performance: 1487.707 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -309918,6 +309925,16 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -309929,16 +309946,6 @@ 86: 86: 86: There were 3 NOTEs -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -309953,9 +309960,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1563.206 0.015 +86: Performance: 1500.388 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 86: @@ -309976,16 +309983,6 @@ 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 86: COM removal frequency is set to (5). 86: Other settings require a global communication frequency of 2. @@ -309995,6 +309992,16 @@ 86: 86: 86: There were 3 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310009,12 +310016,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1564.794 0.015 +86: Performance: 1502.217 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (26 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (28 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -310068,9 +310075,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.6 +86: Time: 0.001 0.001 97.4 86: (ns/day) (hour/ns) -86: Performance: 1048.790 0.023 +86: Performance: 983.021 0.024 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310087,16 +310094,6 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data -86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -310109,6 +310106,16 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 4 NOTEs +86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310123,9 +310130,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.5 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1126.045 0.021 +86: Performance: 1110.017 0.022 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310188,9 +310195,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1259.578 0.019 +86: Performance: 1212.477 0.020 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310210,6 +310217,9 @@ 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 86: +86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +86: +86: 86: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: MTTK coupling is deprecated and will soon be removed 86: @@ -310220,6 +310230,13 @@ 86: min(nsttcouple,nstpcouple) = 2 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +86: +86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +86: +86: Note that mdrun will redetermine rlist based on the actual pair-list setup +86: +86: This run will generate roughly 0 Mb of data 86: 86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 86: COM removal frequency is set to (5). @@ -310230,16 +310247,6 @@ 86: 86: 86: There were 5 NOTEs -86: -86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -86: -86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -86: -86: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -86: -86: Note that mdrun will redetermine rlist based on the actual pair-list setup -86: -86: This run will generate roughly 0 Mb of data 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310254,9 +310261,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.3 +86: Time: 0.001 0.001 97.0 86: (ns/day) (hour/ns) -86: Performance: 1234.341 0.019 +86: Performance: 1143.392 0.021 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -310287,16 +310294,6 @@ 86: 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: -86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -86: COM removal frequency is set to (5). -86: Other settings require a global communication frequency of 2. -86: Note that this will require additional global communication steps, -86: which will reduce performance when using multiple ranks. -86: Consider setting nstcomm to a multiple of 2. -86: -86: -86: There were 5 NOTEs -86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: 86: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -310306,6 +310303,16 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: +86: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +86: COM removal frequency is set to (5). +86: Other settings require a global communication frequency of 2. +86: Note that this will require additional global communication steps, +86: which will reduce performance when using multiple ranks. +86: Consider setting nstcomm to a multiple of 2. +86: +86: +86: There were 5 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310320,9 +310327,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1222.825 0.020 +86: Performance: 1127.901 0.021 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 86: @@ -310386,12 +310393,12 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.4 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1209.620 0.020 +86: Performance: 1160.406 0.021 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (28 ms) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (30 ms) 86: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -310408,7 +310415,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310418,9 +310424,10 @@ 86: 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: -86: There were 2 NOTEs -86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310435,9 +310442,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.8 +86: Time: 0.001 0.001 97.1 86: (ns/day) (hour/ns) -86: Performance: 1294.786 0.019 +86: Performance: 1233.846 0.019 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 86: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310480,9 +310487,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1430.368 0.017 +86: Performance: 1381.609 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310500,6 +310507,9 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310510,9 +310520,6 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310529,7 +310536,7 @@ 86: Core t (s) Wall t (s) (%) 86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1619.930 0.015 +86: Performance: 1458.474 0.016 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310575,9 +310582,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.0 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1549.055 0.015 +86: Performance: 1416.228 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -310596,7 +310603,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310607,6 +310613,7 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -310623,9 +310630,9 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.1 +86: Time: 0.001 0.001 96.8 86: (ns/day) (hour/ns) -86: Performance: 1553.744 0.015 +86: Performance: 1453.313 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 86: @@ -310644,9 +310651,6 @@ 86: Excluding 1 bonded neighbours molecule type 'Argon' 86: 86: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -86: Number of degrees of freedom in T-Coupling group System is 33.00 -86: -86: There were 2 NOTEs 86: 86: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 86: @@ -310657,6 +310661,9 @@ 86: Note that mdrun will redetermine rlist based on the actual pair-list setup 86: 86: This run will generate roughly 0 Mb of data +86: Number of degrees of freedom in T-Coupling group System is 33.00 +86: +86: There were 2 NOTEs 86: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 86: @@ -310671,18 +310678,18 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.001 0.001 97.2 +86: Time: 0.001 0.001 96.9 86: (ns/day) (hour/ns) -86: Performance: 1570.378 0.015 +86: Performance: 1436.036 0.017 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 86: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (26 ms) -86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (644 ms total) +86: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (28 ms) +86: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (703 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 25 tests from 1 test suite ran. (653 ms total) +86: [==========] 25 tests from 1 test suite ran. (712 ms total) 86: [ PASSED ] 25 tests. -86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 0.84 sec +86/96 Test #86: MdrunCoordinationCouplingTests1Rank .......... Passed 0.90 sec test 87 Start 87: MdrunCoordinationCouplingTests2Ranks @@ -310744,18 +310751,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.4%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.3%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.007 0.003 195.4 +87: Time: 0.008 0.004 195.9 87: (ns/day) (hour/ns) -87: Performance: 421.036 0.057 +87: Performance: 370.428 0.065 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310807,9 +310814,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.0%. +87: Average load imbalance: 3.2%. 87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: 87: NOTE: 30 % of the run time was spent communicating energies, @@ -310818,12 +310825,12 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.003 0.002 191.9 87: (ns/day) (hour/ns) -87: Performance: 976.554 0.025 +87: Performance: 905.371 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310882,23 +310889,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.0%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 2.4%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 186.5 87: (ns/day) (hour/ns) -87: Performance: 1124.606 0.021 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: Performance: 1281.188 0.019 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -310921,16 +310932,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -310940,6 +310941,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -310957,13 +310968,14 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.7%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.3%. +87: The balanceable part of the MD step is 40%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, +87: NOTE: 11 % of the run time was spent in domain decomposition, 87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: @@ -310971,9 +310983,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1330.007 0.018 +87: Performance: 1353.679 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -310998,18 +311010,18 @@ 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: COM removal frequency is set to (5). @@ -311038,26 +311050,26 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.5%. -87: The balanceable part of the MD step is 41%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 5.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.9%. 87: 87: 87: NOTE: 11 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.2 +87: Time: 0.002 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1455.889 0.016 +87: Performance: 1456.061 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311069,17 +311081,17 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: -87: Generated 1 of the 1 non-bonded parameter combinations -87: -87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: +87: Generated 1 of the 1 non-bonded parameter combinations +87: +87: Excluding 1 bonded neighbours molecule type 'Argon' +87: +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311118,27 +311130,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 3.9%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 10 % of the run time was spent in domain decomposition, -87: 4 % of the run time was spent in pair search, +87: NOTE: 11 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, 87: you might want to increase nstlist (this has no effect on accuracy) 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 1534.968 0.016 +87: Performance: 1508.655 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (57 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (56 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -311199,19 +311211,19 @@ 87: 87: Dynamic load balancing report: 87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 4.9%. -87: The balanceable part of the MD step is 43%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: Average load imbalance: 5.6%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.7%. 87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 22 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 193.9 +87: Time: 0.003 0.002 193.6 87: (ns/day) (hour/ns) -87: Performance: 928.499 0.026 +87: Performance: 910.792 0.026 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311271,23 +311283,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.1 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1275.353 0.019 +87: Performance: 1328.860 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311346,23 +311358,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 2.0%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.8 +87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1667.278 0.014 +87: Performance: 1636.280 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311421,20 +311437,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 7.1%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.3%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1526.222 0.016 +87: Performance: 1612.932 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -311468,10 +311483,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311481,6 +311492,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311499,18 +311514,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.2%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Average load imbalance: 4.1%. +87: The balanceable part of the MD step is 36%, load imbalance is computed from this. 87: Part of the total run time spent waiting due to load imbalance: 1.5%. 87: 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.3 +87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1641.949 0.015 +87: Performance: 1300.664 0.018 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -311575,18 +311590,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.2%. +87: Average load imbalance: 1.8%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1715.565 0.014 +87: Performance: 1699.709 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -311608,12 +311623,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311624,6 +311633,12 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -311643,25 +311658,19 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was turned on during the run due to measured imbalance. -87: Average load imbalance: 11.3%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 5.5%. -87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +87: DLB was off during the run due to low measured imbalance. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: -87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance -87: in the domain decomposition. -87: You can consider manually changing the decomposition (option -dd); -87: e.g. by using fewer domains along the box dimension in which there is -87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.7 +87: Time: 0.002 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1149.579 0.021 +87: Performance: 1346.578 0.018 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311684,6 +311693,8 @@ 87: determining the Verlet buffer size 87: 87: +87: +87: There were 3 NOTEs 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311693,8 +311704,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311713,23 +311722,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.9%. -87: The balanceable part of the MD step is 53%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 3.6%. +87: The balanceable part of the MD step is 47%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.7%. 87: 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.7 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1679.322 0.014 +87: Performance: 1517.948 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311744,14 +311757,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311762,6 +311767,14 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311780,23 +311793,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.1%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 4.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 5 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.3 +87: Time: 0.001 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1787.233 0.013 +87: Performance: 1860.644 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -311812,6 +311829,10 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -311819,17 +311840,13 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311848,18 +311865,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.5%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.1 87: (ns/day) (hour/ns) -87: Performance: 1733.913 0.014 +87: Performance: 1716.999 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -311880,6 +311897,14 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -311890,14 +311915,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311915,19 +311932,20 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 44%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 8.0%. +87: The balanceable part of the MD step is 38%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.0%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1714.133 0.014 +87: Performance: 1483.587 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -311955,6 +311973,8 @@ 87: determining the Verlet buffer size 87: 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -311964,8 +311984,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -311984,18 +312002,22 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: 87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1751.911 0.014 +87: Performance: 1791.131 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -312024,8 +312046,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312035,6 +312055,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312053,9 +312075,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. +87: Average load imbalance: 1.6%. 87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.4%. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: 87: NOTE: 28 % of the run time was spent communicating energies, @@ -312064,7 +312086,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 191.9 87: (ns/day) (hour/ns) -87: Performance: 1437.376 0.017 +87: Performance: 1439.055 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312080,6 +312102,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312090,12 +312118,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -312116,23 +312138,27 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.6%. -87: The balanceable part of the MD step is 49%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 3.2%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1555.705 0.015 +87: Performance: 1620.356 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312147,6 +312173,14 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -312154,17 +312188,9 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -312183,23 +312209,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: 87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.001 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1800.027 0.013 +87: Performance: 1863.740 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312251,9 +312277,9 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.3%. -87: The balanceable part of the MD step is 46%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 1.9%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: 87: NOTE: 34 % of the run time was spent communicating energies, @@ -312262,7 +312288,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1738.562 0.014 +87: Performance: 1702.527 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -312291,6 +312317,8 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -312298,8 +312326,6 @@ 87: determining the Verlet buffer size 87: 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used @@ -312319,18 +312345,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: 87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1744.964 0.014 +87: Performance: 1760.421 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -312387,18 +312413,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 4.4%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.0%. 87: 87: 87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1697.835 0.014 +87: Performance: 1746.200 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -312420,9 +312446,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -312433,6 +312456,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312449,13 +312475,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.2 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1554.528 0.015 +87: Performance: 1608.510 0.015 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312471,9 +312497,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -312481,9 +312507,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312500,18 +312526,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 192.2 87: (ns/day) (hour/ns) -87: Performance: 1863.458 0.013 +87: Performance: 1529.442 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312526,6 +312552,14 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -312538,14 +312572,6 @@ 87: 87: There were 3 NOTEs 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -312567,14 +312593,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.001 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 2100.441 0.011 +87: Performance: 2110.154 0.011 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312631,9 +312657,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.1 +87: Time: 0.001 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 1946.168 0.012 +87: Performance: 2028.179 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -312691,13 +312717,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 187.8 +87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1955.123 0.012 +87: Performance: 2023.848 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -312718,7 +312744,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -312729,6 +312754,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 87: COM removal frequency is set to (5). @@ -312755,13 +312781,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.001 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1989.856 0.012 +87: Performance: 2038.582 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -312789,7 +312815,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -312800,6 +312825,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -312824,9 +312850,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.3 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1563.602 0.015 +87: Performance: 1501.668 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312850,10 +312876,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -312863,6 +312885,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -312883,14 +312909,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.002 0.001 190.4 87: (ns/day) (hour/ns) -87: Performance: 1800.817 0.013 +87: Performance: 1751.662 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312911,9 +312937,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -312942,18 +312968,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.001 0.001 189.4 87: (ns/day) (hour/ns) -87: Performance: 2003.771 0.012 +87: Performance: 1998.895 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -312981,11 +313007,11 @@ 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -313010,9 +313036,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.001 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1917.396 0.013 +87: Performance: 1923.082 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -313039,7 +313065,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313050,6 +313075,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -313070,13 +313096,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.002 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1926.088 0.012 +87: Performance: 1830.786 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -313105,6 +313131,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313114,10 +313144,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313138,13 +313164,13 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.6 +87: Time: 0.002 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1917.396 0.013 +87: Performance: 1849.195 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (29 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 87: @@ -313195,9 +313221,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.8 +87: Time: 0.002 0.001 190.9 87: (ns/day) (hour/ns) -87: Performance: 1511.431 0.016 +87: Performance: 1502.034 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313213,6 +313239,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313223,7 +313250,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -313242,18 +313268,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1748.678 0.014 +87: Performance: 1762.688 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313268,10 +313294,10 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -313297,18 +313323,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.001 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1976.133 0.012 +87: Performance: 1912.040 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313322,6 +313348,7 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: @@ -313333,10 +313360,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313357,9 +313383,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.6 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1925.186 0.012 +87: Performance: 1900.538 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -313382,8 +313408,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313392,6 +313416,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -313409,13 +313435,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.6 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1840.907 0.013 +87: Performance: 1897.027 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -313465,13 +313491,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.7 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1876.228 0.013 +87: Performance: 1880.523 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -313493,9 +313519,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313506,6 +313529,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313522,13 +313548,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.002 0.001 190.7 87: (ns/day) (hour/ns) -87: Performance: 1561.819 0.015 +87: Performance: 1532.105 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313544,9 +313570,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -313577,14 +313603,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.4 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1798.188 0.013 +87: Performance: 1705.119 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313599,6 +313625,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313609,7 +313636,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -313628,18 +313654,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.6 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1955.744 0.012 +87: Performance: 1979.307 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313688,9 +313714,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.8 +87: Time: 0.001 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 1875.656 0.013 +87: Performance: 1913.228 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -313711,7 +313737,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -313721,9 +313746,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 2 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313740,13 +313766,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 35 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.1 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1919.786 0.013 +87: Performance: 1922.182 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -313796,17 +313822,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.002 0.001 189.9 87: (ns/day) (hour/ns) -87: Performance: 1917.396 0.013 +87: Performance: 1724.690 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +87: odicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (29 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 87: @@ -313831,6 +313857,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -313840,8 +313868,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -313862,9 +313888,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.7 +87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1569.778 0.015 +87: Performance: 1562.215 0.015 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313885,9 +313911,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -313918,14 +313944,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.2 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1870.531 0.013 +87: Performance: 1769.269 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -313986,14 +314012,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.2 +87: Time: 0.001 0.001 189.5 87: (ns/day) (hour/ns) -87: Performance: 2145.054 0.011 +87: Performance: 2092.238 0.011 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 odicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314051,13 +314077,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 188.9 +87: Time: 0.002 0.001 189.6 87: (ns/day) (hour/ns) -87: Performance: 2047.389 0.012 +87: Performance: 1829.426 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -314085,16 +314111,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314104,6 +314120,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314120,13 +314146,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.2 +87: Time: 0.001 0.001 189.1 87: (ns/day) (hour/ns) -87: Performance: 2056.616 0.012 +87: Performance: 2019.205 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -314193,9 +314219,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.9 +87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1976.767 0.012 +87: Performance: 2001.492 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -314230,10 +314256,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314243,6 +314265,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314263,9 +314289,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.6 +87: Time: 0.002 0.001 191.5 87: (ns/day) (hour/ns) -87: Performance: 1539.571 0.016 +87: Performance: 1522.074 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314323,18 +314349,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 31 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.002 0.001 186.7 87: (ns/day) (hour/ns) -87: Performance: 1806.096 0.013 +87: Performance: 1633.676 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314360,6 +314386,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314370,11 +314401,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314395,14 +314421,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.6 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1998.571 0.012 +87: Performance: 1980.898 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314464,9 +314490,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.9 +87: Time: 0.001 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 1893.528 0.013 +87: Performance: 1875.371 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -314535,7 +314561,7 @@ 87: Core t (s) Wall t (s) (%) 87: Time: 0.001 0.001 189.3 87: (ns/day) (hour/ns) -87: Performance: 1889.173 0.013 +87: Performance: 1858.960 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -314569,10 +314595,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314582,6 +314604,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314602,9 +314628,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1902.592 0.013 +87: Performance: 1894.984 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -314631,7 +314657,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314642,6 +314667,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -314660,13 +314686,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 191.3 87: (ns/day) (hour/ns) -87: Performance: 1574.593 0.015 +87: Performance: 1488.066 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314687,6 +314713,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -314697,9 +314726,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314716,18 +314742,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.1 +87: Time: 0.002 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1760.421 0.014 +87: Performance: 1727.834 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314780,14 +314806,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 186.4 +87: Time: 0.001 0.001 188.7 87: (ns/day) (hour/ns) -87: Performance: 1993.075 0.012 +87: Performance: 2000.842 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314810,6 +314836,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314819,8 +314847,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314841,9 +314867,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.001 0.001 188.2 87: (ns/day) (hour/ns) -87: Performance: 1894.984 0.013 +87: Performance: 1935.468 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -314871,8 +314897,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314882,6 +314906,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -314902,9 +314928,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.4 +87: Time: 0.002 0.001 188.9 87: (ns/day) (hour/ns) -87: Performance: 1908.486 0.013 +87: Performance: 1778.206 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -314932,8 +314958,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -314942,6 +314966,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 3 NOTEs +87: 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -314959,13 +314985,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.3 +87: Time: 0.001 0.001 188.5 87: (ns/day) (hour/ns) -87: Performance: 1922.182 0.012 +87: Performance: 1881.959 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -314987,6 +315013,9 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -315002,9 +315031,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315021,13 +315047,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 29 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1518.884 0.016 +87: Performance: 1537.842 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315048,7 +315074,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315059,6 +315084,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -315077,18 +315103,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 190.3 87: (ns/day) (hour/ns) -87: Performance: 1781.033 0.013 +87: Performance: 1724.208 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315103,6 +315129,9 @@ 87: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 87: 1 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -315112,15 +315141,12 @@ 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315137,18 +315163,22 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent in domain decomposition, +87: 2 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) +87: +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.2 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 2013.595 0.012 +87: Performance: 1538.802 0.016 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315171,8 +315201,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315182,6 +315210,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315202,9 +315232,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.001 0.001 188.8 87: (ns/day) (hour/ns) -87: Performance: 1826.443 0.013 +87: Performance: 1905.240 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -315232,6 +315262,8 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: There were 3 NOTEs +87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315241,8 +315273,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315263,9 +315293,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.6 +87: Time: 0.001 0.001 189.0 87: (ns/day) (hour/ns) -87: Performance: 1882.822 0.013 +87: Performance: 1904.357 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -315289,9 +315319,11 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 3 NOTEs 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315302,8 +315334,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315324,14 +315354,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.001 0.001 188.6 87: (ns/day) (hour/ns) -87: Performance: 1892.656 0.013 +87: Performance: 1972.652 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (29 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -315343,12 +315373,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315359,8 +315391,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315377,13 +315407,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) 87: Time: 0.002 0.001 192.3 87: (ns/day) (hour/ns) -87: Performance: 1596.422 0.015 +87: Performance: 1494.564 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315394,14 +315424,14 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315432,14 +315462,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.5 +87: Time: 0.002 0.001 191.7 87: (ns/day) (hour/ns) -87: Performance: 1805.302 0.013 +87: Performance: 1754.905 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315456,16 +315486,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 4. @@ -315475,6 +315495,16 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315495,14 +315525,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.4 +87: Time: 0.001 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 2063.505 0.012 +87: Performance: 2104.387 0.011 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315555,17 +315585,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 189.5 +87: Time: 0.001 0.001 189.7 87: (ns/day) (hour/ns) -87: Performance: 1894.402 0.013 +87: Performance: 2066.273 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315584,16 +315614,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -315604,6 +315624,16 @@ 87: 87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: 87: Using 2 MPI processes @@ -315619,17 +315649,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 32 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.7 +87: Time: 0.001 0.001 186.9 87: (ns/day) (hour/ns) -87: Performance: 1914.417 0.013 +87: Performance: 1925.787 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315652,10 +315682,6 @@ 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -315667,6 +315693,10 @@ 87: 87: 87: There were 3 NOTEs +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315687,14 +315717,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.8 +87: Time: 0.001 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1879.089 0.013 +87: Performance: 1990.820 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (30 ms) +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (29 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -315717,7 +315747,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315726,12 +315755,13 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315752,9 +315782,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 192.0 +87: Time: 0.002 0.001 191.8 87: (ns/day) (hour/ns) -87: Performance: 1399.499 0.017 +87: Performance: 1530.772 0.016 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315778,10 +315808,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315790,6 +315816,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -315811,14 +315841,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.002 0.001 191.4 87: (ns/day) (hour/ns) -87: Performance: 1660.537 0.014 +87: Performance: 1705.355 0.014 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315841,10 +315871,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -315854,6 +315880,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -315870,18 +315900,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.2 +87: Time: 0.001 0.001 188.2 87: (ns/day) (hour/ns) -87: Performance: 1773.854 0.014 +87: Performance: 1857.559 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315934,13 +315964,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 189.9 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1744.469 0.014 +87: Performance: 1849.473 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file @@ -315967,7 +315997,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -315978,6 +316007,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: @@ -315998,13 +316028,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.001 0.001 189.8 87: (ns/day) (hour/ns) -87: Performance: 1789.310 0.013 +87: Performance: 1882.822 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file @@ -316066,14 +316096,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.4 +87: Time: 0.002 0.001 190.5 87: (ns/day) (hour/ns) -87: Performance: 1885.992 0.013 +87: Performance: 1834.875 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (31 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (29 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -316123,9 +316153,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.1 +87: Time: 0.002 0.001 191.6 87: (ns/day) (hour/ns) -87: Performance: 1537.458 0.016 +87: Performance: 1442.593 0.017 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316141,19 +316171,19 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316170,18 +316200,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.002 0.001 191.0 87: (ns/day) (hour/ns) -87: Performance: 1763.445 0.014 +87: Performance: 1631.945 0.015 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316196,9 +316226,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -316225,18 +316255,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 57 % of the run time was spent communicating energies, +87: NOTE: 34 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 193.9 +87: Time: 0.001 0.001 190.0 87: (ns/day) (hour/ns) -87: Performance: 1223.918 0.020 +87: Performance: 1952.645 0.012 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316252,19 +316282,19 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: +87: There were 2 NOTEs 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316285,9 +316315,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.0 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1778.719 0.013 +87: Performance: 1810.076 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file @@ -316308,7 +316338,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316319,6 +316348,7 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -316337,13 +316367,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.2 +87: Time: 0.002 0.001 190.6 87: (ns/day) (hour/ns) -87: Performance: 1905.240 0.013 +87: Performance: 1714.610 0.014 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file @@ -316364,9 +316394,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316377,6 +316404,9 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316393,18 +316423,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 38 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.6 +87: Time: 0.002 0.001 190.2 87: (ns/day) (hour/ns) -87: Performance: 1839.258 0.013 +87: Performance: 1824.010 0.013 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (31 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (30 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -316421,6 +316451,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316431,7 +316462,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -316450,13 +316480,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 30 % of the run time was spent communicating energies, +87: NOTE: 33 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.9 +87: Time: 0.005 0.003 188.7 87: (ns/day) (hour/ns) -87: Performance: 1482.159 0.016 +87: Performance: 585.719 0.041 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316474,8 +316504,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316485,6 +316513,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316501,18 +316531,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 36 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 191.4 +87: Time: 0.006 0.003 189.4 87: (ns/day) (hour/ns) -87: Performance: 1738.317 0.014 +87: Performance: 448.239 0.054 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316527,6 +316557,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -316535,7 +316566,6 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: This run will generate roughly 0 Mb of data 87: @@ -316556,18 +316586,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent communicating energies, +87: NOTE: 37 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.001 0.001 190.2 +87: Time: 0.003 0.002 188.7 87: (ns/day) (hour/ns) -87: Performance: 1958.542 0.012 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 864.645 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316585,8 +316615,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316596,6 +316624,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -316612,16 +316642,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 35 % of the run time was spent communicating energies, +87: NOTE: 43 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.9 +87: Time: 0.004 0.002 159.2 87: (ns/day) (hour/ns) -87: Performance: 1757.659 0.014 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 667.128 0.036 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -316641,10 +316671,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: There were 2 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -316668,16 +316698,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 37 % of the run time was spent communicating energies, +87: NOTE: 39 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.003 0.001 187.9 87: (ns/day) (hour/ns) -87: Performance: 1789.570 0.013 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 1062.263 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -316697,8 +316727,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316707,6 +316735,8 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: +87: There were 2 NOTEs 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -316724,18 +316754,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 36 % of the run time was spent communicating energies, +87: NOTE: 38 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 190.5 +87: Time: 0.003 0.001 187.4 87: (ns/day) (hour/ns) -87: Performance: 1852.532 0.013 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +87: Performance: 1053.363 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (30 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (73 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -316752,6 +316782,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -316760,16 +316796,10 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs -87: -87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316788,18 +316818,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.9%. +87: The balanceable part of the MD step is 62%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.8%. 87: 87: -87: NOTE: 24 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.3 +87: Time: 0.005 0.003 186.1 87: (ns/day) (hour/ns) -87: Performance: 1083.562 0.022 +87: Performance: 561.842 0.043 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316822,8 +316852,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -316833,6 +316861,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -316850,24 +316880,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.6%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.2%. +87: The balanceable part of the MD step is 61%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.1%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.8 +87: Time: 0.004 0.002 190.5 87: (ns/day) (hour/ns) -87: Performance: 1169.881 0.021 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 672.187 0.036 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316926,23 +316957,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.0%. -87: The balanceable part of the MD step is 50%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.9 +87: Time: 0.003 0.002 184.2 87: (ns/day) (hour/ns) -87: Performance: 1399.658 0.017 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 782.795 0.031 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316958,8 +316989,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -316967,14 +316996,6 @@ 87: determining the Verlet buffer size 87: 87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 100. @@ -316984,6 +317005,16 @@ 87: 87: 87: There were 4 NOTEs +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317001,22 +317032,32 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 45%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.5%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 10.8%. +87: The balanceable part of the MD step is 49%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.3%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. +87: +87: NOTE: 10 % of the run time was spent in domain decomposition, +87: 4 % of the run time was spent in pair search, +87: you might want to increase nstlist (this has no effect on accuracy) 87: 87: NOTE: 24 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.5 +87: Time: 0.003 0.002 183.4 87: (ns/day) (hour/ns) -87: Performance: 1328.860 0.018 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 772.198 0.031 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317034,6 +317075,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317044,12 +317091,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: 87: 87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 87: COM removal frequency is set to (5). @@ -317077,22 +317118,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.9%. -87: The balanceable part of the MD step is 48%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.4%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 53%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.7%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.7 +87: Time: 0.003 0.002 185.4 87: (ns/day) (hour/ns) -87: Performance: 1316.788 0.018 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 880.336 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -317117,16 +317159,6 @@ 87: determining the Verlet buffer size 87: 87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 100. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 100. -87: -87: -87: There were 4 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317136,6 +317168,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 100. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 100. +87: +87: +87: There were 4 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317153,24 +317195,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.7%. -87: The balanceable part of the MD step is 47%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.3%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.1%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.4%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 25 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.4 +87: Time: 0.004 0.002 187.1 87: (ns/day) (hour/ns) -87: Performance: 1324.147 0.018 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +87: Performance: 738.282 0.033 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (30 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (49 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -317193,16 +317236,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317213,6 +317246,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317231,18 +317274,18 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: Average load imbalance: 1.5%. +87: The balanceable part of the MD step is 60%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.9%. 87: 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.2 +87: Time: 0.004 0.002 189.0 87: (ns/day) (hour/ns) -87: Performance: 1052.643 0.023 +87: Performance: 660.937 0.036 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317279,11 +317322,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data +87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317301,24 +317344,30 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.7%. -87: The balanceable part of the MD step is 61%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 9.4%. +87: The balanceable part of the MD step is 59%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 5.5%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 5.5 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 32 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 184.6 +87: Time: 0.005 0.002 191.1 87: (ns/day) (hour/ns) -87: Performance: 1007.868 0.024 +87: Performance: 608.875 0.039 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317339,6 +317388,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317347,18 +317402,12 @@ 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 3 NOTEs 87: 87: There was 1 WARNING -87: -87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317376,24 +317425,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 4.9%. +87: The balanceable part of the MD step is 58%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.9%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: 87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.3 +87: Time: 0.003 0.002 184.4 87: (ns/day) (hour/ns) -87: Performance: 1216.907 0.020 +87: Performance: 836.015 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317415,19 +317465,15 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -317435,6 +317481,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317452,22 +317502,23 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 2.4%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 5.2%. +87: The balanceable part of the MD step is 44%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.3%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.0 +87: Time: 0.003 0.002 186.5 87: (ns/day) (hour/ns) -87: Performance: 1222.340 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 817.489 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -317491,26 +317542,26 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 87: NVE simulation: will use the initial temperature of 68.810 K for 87: determining the Verlet buffer size 87: -87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317530,20 +317581,20 @@ 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. 87: Average load imbalance: 1.1%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.6%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.4%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 28 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.5 +87: Time: 0.003 0.002 186.3 87: (ns/day) (hour/ns) -87: Performance: 1186.555 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 809.327 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -317574,10 +317625,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: -87: There was 1 WARNING -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317587,6 +317634,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317605,23 +317656,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 2.2%. +87: The balanceable part of the MD step is 51%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.4 +87: Time: 0.003 0.002 181.1 87: (ns/day) (hour/ns) -87: Performance: 1194.608 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +87: Performance: 811.619 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (32 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (46 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317638,14 +317689,6 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: -87: There were 3 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317656,6 +317699,14 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317673,19 +317724,20 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 59%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.9%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.6%. +87: The balanceable part of the MD step is 54%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.6%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 26 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.0 +87: Time: 0.004 0.002 189.0 87: (ns/day) (hour/ns) -87: Performance: 1049.684 0.023 +87: Performance: 681.406 0.035 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317708,8 +317760,6 @@ 87: determining the Verlet buffer size 87: 87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -317719,6 +317769,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317737,23 +317789,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 60%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.1%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 55%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.3%. 87: 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 182.3 +87: Time: 0.004 0.002 186.7 87: (ns/day) (hour/ns) -87: Performance: 1004.335 0.024 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 760.802 0.032 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317783,9 +317835,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: There were 3 NOTEs -87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -317804,23 +317856,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.2%. -87: The balanceable part of the MD step is 56%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: Average load imbalance: 3.1%. +87: The balanceable part of the MD step is 50%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.6%. 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.1 +87: Time: 0.003 0.002 186.0 87: (ns/day) (hour/ns) -87: Performance: 1271.668 0.019 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 853.327 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317836,6 +317888,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317844,11 +317901,6 @@ 87: 87: 87: There were 3 NOTEs -87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup @@ -317871,22 +317923,28 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.3%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.7%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 15.3%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 6.6%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: +87: NOTE: 6.6 % of the available CPU time was lost due to load imbalance +87: in the domain decomposition. +87: You can consider manually changing the decomposition (option -dd); +87: e.g. by using fewer domains along the box dimension in which there is +87: considerable inhomogeneity in the simulated system. 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 30 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.5 +87: Time: 0.003 0.002 184.2 87: (ns/day) (hour/ns) -87: Performance: 1196.348 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 879.582 0.027 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317940,21 +317998,21 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.8%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.0%. +87: Average load imbalance: 1.0%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.5%. 87: 87: 87: NOTE: 27 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.8 +87: Time: 0.003 0.002 186.7 87: (ns/day) (hour/ns) -87: Performance: 1128.624 0.021 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 916.755 0.026 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -317972,6 +318030,12 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: +87: NVE simulation: will use the initial temperature of 68.810 K for +87: determining the Verlet buffer size +87: 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 87: @@ -317981,15 +318045,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: -87: NVE simulation: will use the initial temperature of 68.810 K for -87: determining the Verlet buffer size -87: -87: 87: There were 3 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 2 MPI processes @@ -318007,24 +318065,25 @@ 87: 87: 87: Dynamic load balancing report: -87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 1.5%. -87: The balanceable part of the MD step is 54%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.8%. +87: DLB was turned on during the run due to measured imbalance. +87: Average load imbalance: 6.0%. +87: The balanceable part of the MD step is 52%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 3.1%. +87: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 87: 87: -87: NOTE: 27 % of the run time was spent communicating energies, +87: NOTE: 29 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.2 +87: Time: 0.004 0.002 186.2 87: (ns/day) (hour/ns) -87: Performance: 1199.960 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +87: Performance: 698.361 0.034 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (32 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (43 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -318070,13 +318129,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 13 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.8 +87: Time: 0.004 0.002 187.0 87: (ns/day) (hour/ns) -87: Performance: 1146.584 0.021 +87: Performance: 683.106 0.035 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318094,8 +318153,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318105,6 +318162,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318121,18 +318180,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 14 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 183.9 +87: Time: 0.003 0.002 185.9 87: (ns/day) (hour/ns) -87: Performance: 1209.382 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 792.818 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318149,16 +318208,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318168,6 +318217,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318184,18 +318243,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 184.2 +87: Time: 0.003 0.002 184.4 87: (ns/day) (hour/ns) -87: Performance: 1435.032 0.017 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 866.043 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318213,16 +318272,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 3 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -318232,6 +318281,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 3 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318248,16 +318307,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 183.4 +87: Time: 0.003 0.002 183.5 87: (ns/day) (hour/ns) -87: Performance: 1367.957 0.018 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 822.015 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -318312,16 +318371,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 184.2 +87: Time: 0.003 0.002 185.0 87: (ns/day) (hour/ns) -87: Performance: 1318.197 0.018 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 801.013 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -318376,18 +318435,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 10 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 184.3 +87: Time: 0.003 0.002 183.7 87: (ns/day) (hour/ns) -87: Performance: 1357.108 0.018 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +87: Performance: 814.947 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (31 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (48 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -318441,13 +318500,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 17 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.7 +87: Time: 0.005 0.003 187.0 87: (ns/day) (hour/ns) -87: Performance: 1140.217 0.021 +87: Performance: 563.126 0.043 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318469,9 +318528,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -318500,18 +318559,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 16 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.6 +87: Time: 0.004 0.002 186.4 87: (ns/day) (hour/ns) -87: Performance: 1218.713 0.020 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 610.171 0.039 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318542,11 +318601,11 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: 87: There were 2 NOTEs 87: 87: There was 1 WARNING +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318563,18 +318622,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.3 +87: Time: 0.004 0.002 184.8 87: (ns/day) (hour/ns) -87: Performance: 1297.377 0.018 +87: Performance: 722.990 0.033 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318594,13 +318653,9 @@ 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' -87: -87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING +87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318610,6 +318665,10 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING +87: 87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 @@ -318627,16 +318686,16 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 14 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 184.4 +87: Time: 0.004 0.002 181.4 87: (ns/day) (hour/ns) -87: Performance: 1294.106 0.019 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 698.797 0.034 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -318660,13 +318719,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -318675,6 +318730,10 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318695,12 +318754,12 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 183.9 +87: Time: 0.003 0.002 181.2 87: (ns/day) (hour/ns) -87: Performance: 1266.439 0.019 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 803.206 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -318724,6 +318783,11 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs +87: +87: There was 1 WARNING 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318734,11 +318798,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs -87: -87: There was 1 WARNING 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -318755,18 +318814,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 16 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.0 +87: Time: 0.004 0.002 185.2 87: (ns/day) (hour/ns) -87: Performance: 1284.126 0.019 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +87: Performance: 776.382 0.031 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (31 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (52 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -318783,6 +318842,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318793,7 +318853,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318812,13 +318871,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 9 % of the run time was spent communicating energies, +87: NOTE: 22 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.9 +87: Time: 0.006 0.003 192.0 87: (ns/day) (hour/ns) -87: Performance: 1135.593 0.021 +87: Performance: 487.485 0.049 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318834,6 +318893,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -318844,7 +318904,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -318863,18 +318922,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 185.8 +87: Time: 0.004 0.002 180.9 87: (ns/day) (hour/ns) -87: Performance: 1248.221 0.019 +87: Performance: 697.768 0.034 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 7 time 0.007 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318918,17 +318977,17 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 15 % of the run time was spent communicating energies, +87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.002 186.0 +87: Time: 0.004 0.002 190.1 87: (ns/day) (hour/ns) -87: Performance: 590.435 0.041 +87: Performance: 722.227 0.033 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -87: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +87: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318974,13 +319033,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 16 % of the run time was spent communicating energies, +87: NOTE: 14 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.003 185.6 +87: Time: 0.003 0.002 184.7 87: (ns/day) (hour/ns) -87: Performance: 549.391 0.044 +87: Performance: 803.730 0.030 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -319009,11 +319068,11 @@ 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 87: +87: There were 2 NOTEs +87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319030,13 +319089,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 18 % of the run time was spent communicating energies, +87: NOTE: 12 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.003 187.0 +87: Time: 0.003 0.002 181.6 87: (ns/day) (hour/ns) -87: Performance: 534.565 0.045 +87: Performance: 820.155 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -319086,18 +319145,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 23 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.003 188.9 +87: Time: 0.003 0.002 187.1 87: (ns/day) (hour/ns) -87: Performance: 516.092 0.047 +87: Performance: 858.380 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (62 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (50 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -319124,9 +319183,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: +87: This run will generate roughly 0 Mb of data 87: 87: There were 2 NOTEs -87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319143,13 +319202,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent communicating energies, +87: NOTE: 11 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.006 0.003 190.2 +87: Time: 0.004 0.002 187.1 87: (ns/day) (hour/ns) -87: Performance: 504.037 0.048 +87: Performance: 660.902 0.036 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319165,9 +319224,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -319194,18 +319253,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 14 % of the run time was spent communicating energies, +87: NOTE: 17 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 187.4 +87: Time: 0.004 0.002 189.2 87: (ns/day) (hour/ns) -87: Performance: 721.508 0.033 +87: Performance: 651.949 0.037 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Last energy frame read 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319257,18 +319316,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent communicating energies, +87: NOTE: 23 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.0 +87: Time: 0.004 0.002 186.3 87: (ns/day) (hour/ns) -87: Performance: 844.322 0.028 +87: Performance: 717.934 0.033 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -87: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319284,9 +319343,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' -87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: @@ -319321,13 +319380,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 11 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 186.3 +87: Time: 0.005 0.003 183.1 87: (ns/day) (hour/ns) -87: Performance: 833.245 0.029 +87: Performance: 580.914 0.041 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -319385,13 +319444,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 15 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 185.9 +87: Time: 0.005 0.003 186.7 87: (ns/day) (hour/ns) -87: Performance: 927.242 0.026 +87: Performance: 564.622 0.043 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -319449,18 +319508,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 17 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.9 +87: Time: 0.005 0.003 184.7 87: (ns/day) (hour/ns) -87: Performance: 823.939 0.029 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +87: Performance: 560.895 0.043 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (51 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (54 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -319478,16 +319537,6 @@ 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -319499,7 +319548,17 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: 87: There were 4 NOTEs +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319516,13 +319575,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 10 % of the run time was spent communicating energies, +87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 190.8 +87: Time: 0.007 0.004 189.2 87: (ns/day) (hour/ns) -87: Performance: 640.394 0.037 +87: Performance: 397.317 0.060 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319577,18 +319636,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 18 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.005 0.002 190.9 +87: Time: 0.006 0.003 188.4 87: (ns/day) (hour/ns) -87: Performance: 616.614 0.039 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 459.883 0.052 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319604,16 +319663,6 @@ 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: -87: This run will generate roughly 0 Mb of data -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -319625,6 +319674,16 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: +87: This run will generate roughly 0 Mb of data +87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319650,18 +319709,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 16 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 187.8 +87: Time: 0.005 0.003 179.5 87: (ns/day) (hour/ns) -87: Performance: 936.332 0.026 -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Performance: 503.646 0.048 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +87: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319678,14 +319737,6 @@ 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: -87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -87: -87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -87: -87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -87: -87: Note that mdrun will redetermine rlist based on the actual pair-list setup -87: 87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: MTTK coupling is deprecated and will soon be removed 87: @@ -319697,6 +319748,14 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: +87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +87: +87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +87: +87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +87: +87: Note that mdrun will redetermine rlist based on the actual pair-list setup +87: 87: This run will generate roughly 0 Mb of data 87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -319724,13 +319783,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent communicating energies, +87: NOTE: 20 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 188.7 +87: Time: 0.004 0.002 189.4 87: (ns/day) (hour/ns) -87: Performance: 820.865 0.029 +87: Performance: 679.565 0.035 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -319763,16 +319822,6 @@ 87: 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: COM removal frequency is set to (5). -87: Other settings require a global communication frequency of 2. -87: Note that this will require additional global communication steps, -87: which will reduce performance when using multiple ranks. -87: Consider setting nstcomm to a multiple of 2. -87: -87: -87: There were 5 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -319782,6 +319831,16 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: COM removal frequency is set to (5). +87: Other settings require a global communication frequency of 2. +87: Note that this will require additional global communication steps, +87: which will reduce performance when using multiple ranks. +87: Consider setting nstcomm to a multiple of 2. +87: +87: +87: There were 5 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319798,13 +319857,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 7 % of the run time was spent communicating energies, +87: NOTE: 8 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.002 186.2 +87: Time: 0.003 0.002 187.1 87: (ns/day) (hour/ns) -87: Performance: 927.172 0.026 +87: Performance: 857.723 0.028 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file @@ -319820,6 +319879,17 @@ 87: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 87: setting nstcomm equal to nstcalcenergy for less overhead 87: +87: +87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: MTTK coupling is deprecated and will soon be removed +87: +87: +87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +87: for current Trotter decomposition methods with vv, nsttcouple and +87: nstpcouple must be equal. Both have been reset to +87: min(nsttcouple,nstpcouple) = 2 +87: +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' @@ -319836,17 +319906,6 @@ 87: 87: This run will generate roughly 0 Mb of data 87: -87: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: MTTK coupling is deprecated and will soon be removed -87: -87: -87: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -87: for current Trotter decomposition methods with vv, nsttcouple and -87: nstpcouple must be equal. Both have been reset to -87: min(nsttcouple,nstpcouple) = 2 -87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: 87: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 87: COM removal frequency is set to (5). 87: Other settings require a global communication frequency of 2. @@ -319872,18 +319931,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 13 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.004 0.002 190.0 +87: Time: 0.003 0.002 187.7 87: (ns/day) (hour/ns) -87: Performance: 785.991 0.031 +87: Performance: 841.841 0.029 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (39 ms) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (53 ms) 87: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -319895,14 +319954,12 @@ 87: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: Setting nstcalcenergy (100) equal to nstenergy (1) 87: -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Generated 1 of the 1 non-bonded parameter combinations 87: 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -319913,6 +319970,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -319929,13 +319988,13 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 8 % of the run time was spent communicating energies, +87: NOTE: 9 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 188.1 +87: Time: 0.003 0.002 187.2 87: (ns/day) (hour/ns) -87: Performance: 1023.354 0.023 +87: Performance: 931.377 0.026 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319984,14 +320043,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 187.9 +87: Time: 0.003 0.002 187.3 87: (ns/day) (hour/ns) -87: Performance: 1075.992 0.022 +87: Performance: 966.974 0.025 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320006,6 +320065,7 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320015,10 +320075,9 @@ 87: 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: -87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: 87: There were 2 NOTEs +87: +87: This run will generate roughly 0 Mb of data 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320039,14 +320098,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 187.4 +87: Time: 0.003 0.001 186.0 87: (ns/day) (hour/ns) -87: Performance: 1167.332 0.021 +87: Performance: 1089.310 0.022 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +87: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 87: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 87: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 87: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -320064,10 +320123,10 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: +87: There were 2 NOTEs +87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 87: 87: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -320095,9 +320154,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.003 0.001 185.6 +87: Time: 0.003 0.001 185.9 87: (ns/day) (hour/ns) -87: Performance: 1083.372 0.022 +87: Performance: 1008.858 0.024 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file @@ -320118,6 +320177,9 @@ 87: Excluding 1 bonded neighbours molecule type 'Argon' 87: 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' +87: Number of degrees of freedom in T-Coupling group System is 33.00 +87: +87: There were 2 NOTEs 87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: @@ -320128,9 +320190,6 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data -87: Number of degrees of freedom in T-Coupling group System is 33.00 -87: -87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320151,9 +320210,9 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.8 +87: Time: 0.003 0.001 185.6 87: (ns/day) (hour/ns) -87: Performance: 1116.960 0.021 +87: Performance: 1048.255 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file @@ -320176,8 +320235,6 @@ 87: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/argon12.gro' 87: Number of degrees of freedom in T-Coupling group System is 33.00 87: -87: There were 2 NOTEs -87: 87: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 87: 87: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -320187,6 +320244,8 @@ 87: Note that mdrun will redetermine rlist based on the actual pair-list setup 87: 87: This run will generate roughly 0 Mb of data +87: +87: There were 2 NOTEs 87: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 87: @@ -320207,20 +320266,20 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.002 0.001 186.8 +87: Time: 0.003 0.001 186.3 87: (ns/day) (hour/ns) -87: Performance: 1134.652 0.021 +87: Performance: 1057.976 0.023 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 87: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (32 ms) -87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (860 ms total) +87: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (34 ms) +87: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (986 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 25 tests from 1 test suite ran. (872 ms total) +87: [==========] 25 tests from 1 test suite ran. (998 ms total) 87: [ PASSED ] 25 tests. -87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 1.06 sec +87/96 Test #87: MdrunCoordinationCouplingTests2Ranks ......... Passed 1.19 sec test 88 Start 88: MdrunCoordinationConstraintsTests1Rank @@ -320286,9 +320345,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.3 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1854.483 0.013 +88: Performance: 1743.235 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320299,8 +320358,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -320316,14 +320375,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320331,6 +320382,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320344,9 +320403,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.2 88: (ns/day) (hour/ns) -88: Performance: 2128.012 0.011 +88: Performance: 2104.028 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -320374,8 +320433,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320392,6 +320449,8 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320412,9 +320471,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.7 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2510.429 0.010 +88: Performance: 2309.934 0.010 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -320481,9 +320540,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2340.651 0.010 +88: Performance: 2204.937 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -320514,6 +320573,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320530,12 +320595,6 @@ 88: 88: There were 5 NOTEs 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used @@ -320550,9 +320609,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.9 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2469.176 0.010 +88: Performance: 2165.411 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 88: @@ -320583,14 +320642,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320606,6 +320657,14 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320619,12 +320678,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.5 88: (ns/day) (hour/ns) -88: Performance: 2500.241 0.010 +88: Performance: 2118.499 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (831 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (867 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -320683,7 +320742,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 1837.886 0.013 +88: Performance: 1618.228 0.015 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -320709,8 +320768,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320719,6 +320776,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320739,9 +320798,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 92.4 88: (ns/day) (hour/ns) -88: Performance: 2061.778 0.012 +88: Performance: 1983.449 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -320769,8 +320828,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320779,6 +320836,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320799,9 +320858,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.7 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2508.385 0.010 +88: Performance: 2246.752 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -320830,6 +320889,14 @@ 88: determining the Verlet buffer size 88: 88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -320839,14 +320906,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -320862,7 +320921,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2365.819 0.010 +88: Performance: 2031.858 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -320921,9 +320980,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.4 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2308.203 0.010 +88: Performance: 2202.572 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 88: @@ -320952,8 +321011,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -320962,6 +321019,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -320982,12 +321041,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2347.787 0.010 +88: Performance: 2189.266 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (784 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (813 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -321014,14 +321073,6 @@ 88: determining the Verlet buffer size 88: 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -321031,6 +321082,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321044,9 +321103,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.2 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 1827.527 0.013 +88: Performance: 1736.357 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321074,14 +321133,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -321089,6 +321140,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321102,9 +321161,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 95.4 88: (ns/day) (hour/ns) -88: Performance: 2114.862 0.011 +88: Performance: 2069.397 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321162,9 +321221,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2465.224 0.010 +88: Performance: 2119.227 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321223,9 +321282,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.9 +88: Time: 0.001 0.001 95.2 88: (ns/day) (hour/ns) -88: Performance: 2336.213 0.010 +88: Performance: 2035.214 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -321256,14 +321315,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -321271,6 +321322,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -321284,9 +321343,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2264.924 0.011 +88: Performance: 2151.797 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 88: @@ -321345,12 +321404,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.2 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2292.740 0.010 +88: Performance: 2143.561 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (790 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (812 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -321372,8 +321431,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321382,6 +321439,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321403,9 +321462,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1887.437 0.013 +88: Performance: 1792.433 0.013 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321428,12 +321487,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321442,6 +321495,12 @@ 88: 88: There were 3 NOTEs 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -321457,9 +321516,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.2 88: (ns/day) (hour/ns) -88: Performance: 2137.611 0.011 +88: Performance: 2161.612 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321521,9 +321580,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2490.135 0.010 +88: Performance: 2380.446 0.010 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321547,6 +321606,16 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321562,16 +321631,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -321586,9 +321645,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 95.1 88: (ns/day) (hour/ns) -88: Performance: 2345.106 0.010 +88: Performance: 2240.216 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -321651,9 +321710,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.3 +88: Time: 0.001 0.001 95.0 88: (ns/day) (hour/ns) -88: Performance: 2352.269 0.010 +88: Performance: 2202.572 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 88: @@ -321677,8 +321736,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321695,6 +321752,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321716,12 +321775,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.3 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2417.815 0.010 +88: Performance: 2203.360 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (796 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (816 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -321745,14 +321804,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -321760,6 +321811,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -321774,9 +321833,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.7 88: (ns/day) (hour/ns) -88: Performance: 1817.284 0.013 +88: Performance: 1726.140 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321787,8 +321846,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (1) 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -321828,9 +321887,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.6 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2086.922 0.012 +88: Performance: 2082.689 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -321855,6 +321914,12 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -321863,12 +321928,6 @@ 88: 88: There were 3 NOTEs 88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -321884,9 +321943,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.7 +88: Time: 0.001 0.001 94.9 88: (ns/day) (hour/ns) -88: Performance: 2502.272 0.010 +88: Performance: 2322.999 0.010 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -321941,9 +322000,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.9 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2377.690 0.010 +88: Performance: 2182.286 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -321967,12 +322026,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -321983,6 +322036,12 @@ 88: 88: This run will generate roughly 0 Mb of data 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: 88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -321998,9 +322057,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.0 +88: Time: 0.001 0.001 94.6 88: (ns/day) (hour/ns) -88: Performance: 2179.198 0.011 +88: Performance: 2215.244 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 88: @@ -322057,10 +322116,10 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2266.591 0.011 +88: Performance: 2143.561 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (795 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (814 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -322113,9 +322172,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 1845.042 0.013 +88: Performance: 1687.372 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322167,9 +322226,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.5 +88: Time: 0.001 0.001 95.3 88: (ns/day) (hour/ns) -88: Performance: 2042.637 0.012 +88: Performance: 2035.887 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322194,14 +322253,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322209,6 +322260,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322223,9 +322282,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.8 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2461.284 0.010 +88: Performance: 2324.752 0.010 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322251,14 +322310,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322266,6 +322317,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322280,9 +322339,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 94.9 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2401.791 0.010 +88: Performance: 2161.612 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -322308,14 +322367,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322323,6 +322374,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322337,9 +322396,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.1 +88: Time: 0.001 0.001 94.7 88: (ns/day) (hour/ns) -88: Performance: 2427.342 0.010 +88: Performance: 2135.388 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 88: @@ -322394,12 +322453,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.2 +88: Time: 0.001 0.001 94.8 88: (ns/day) (hour/ns) -88: Performance: 2340.651 0.010 +88: Performance: 2193.944 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (787 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (823 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -322421,8 +322480,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322431,6 +322488,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322452,9 +322511,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.9 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1793.477 0.013 +88: Performance: 1708.903 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322506,9 +322565,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.4 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 2039.932 0.012 +88: Performance: 2052.163 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322570,9 +322629,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.9 +88: Time: 0.001 0.001 96.0 88: (ns/day) (hour/ns) -88: Performance: 2372.196 0.010 +88: Performance: 2260.768 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322596,8 +322655,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322614,6 +322671,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322637,7 +322696,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2194.725 0.011 +88: Performance: 2034.542 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -322663,6 +322722,14 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322678,14 +322745,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322700,9 +322759,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 92.9 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 2228.869 0.011 +88: Performance: 1981.535 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 88: @@ -322728,6 +322787,14 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -322743,14 +322810,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322767,10 +322826,10 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 2210.475 0.011 +88: Performance: 2047.389 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (790 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (818 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -322823,9 +322882,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.8 88: (ns/day) (hour/ns) -88: Performance: 1766.732 0.014 +88: Performance: 1562.017 0.015 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322848,14 +322907,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322863,6 +322914,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322877,9 +322936,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 1982.811 0.012 +88: Performance: 1875.942 0.013 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -322904,14 +322963,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -322919,6 +322970,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -322933,9 +322992,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2265.757 0.011 +88: Performance: 2112.686 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -322990,9 +323049,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 92.3 +88: Time: 0.001 0.001 95.6 88: (ns/day) (hour/ns) -88: Performance: 2077.772 0.012 +88: Performance: 2035.887 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -323016,8 +323075,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323026,6 +323083,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323047,9 +323106,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.0 +88: Time: 0.001 0.001 95.7 88: (ns/day) (hour/ns) -88: Performance: 2161.612 0.011 +88: Performance: 2068.702 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 88: @@ -323073,8 +323132,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323083,6 +323140,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323106,10 +323165,10 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2197.857 0.011 +88: Performance: 2089.045 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (791 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (812 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -323162,9 +323221,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1784.128 0.013 +88: Performance: 1704.647 0.014 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323187,14 +323246,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323202,6 +323253,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -323216,9 +323275,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.2 +88: Time: 0.001 0.001 95.8 88: (ns/day) (hour/ns) -88: Performance: 2043.315 0.012 +88: Performance: 1976.450 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323272,9 +323331,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.7 +88: Time: 0.001 0.001 95.6 88: (ns/day) (hour/ns) -88: Performance: 2287.632 0.010 +88: Performance: 2110.515 0.011 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323329,9 +323388,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.9 +88: Time: 0.001 0.001 95.6 88: (ns/day) (hour/ns) -88: Performance: 2053.531 0.012 +88: Performance: 2036.560 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -323355,14 +323414,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -323371,6 +323422,14 @@ 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -323386,9 +323445,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 95.8 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2087.629 0.011 +88: Performance: 2050.797 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 88: @@ -323412,8 +323471,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323422,6 +323479,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -323443,12 +323502,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.1 +88: Time: 0.001 0.001 95.9 88: (ns/day) (hour/ns) -88: Performance: 2087.629 0.011 +88: Performance: 2039.932 0.012 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (788 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (815 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -323507,7 +323566,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.8 88: (ns/day) (hour/ns) -88: Performance: 1433.363 0.017 +88: Performance: 1374.212 0.017 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323563,9 +323622,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1622.490 0.015 +88: Performance: 1571.580 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323595,19 +323654,21 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstrCalculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 88: 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. 88: 88: 88: -88: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +88: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: COM removal frequency is set to (5). 88: Other settings require a global communication frequency of 4. 88: Note that this will require additional global communication steps, @@ -323616,8 +323677,6 @@ 88: 88: 88: There were 5 NOTEs -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -323633,7 +323692,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1803.452 0.013 +88: Performance: 1727.592 0.014 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -323702,7 +323761,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.2 88: (ns/day) (hour/ns) -88: Performance: 1716.043 0.014 +88: Performance: 1623.345 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -323731,16 +323790,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: -88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323756,6 +323805,16 @@ 88: 88: 88: There were 5 NOTEs +88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: +88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -323771,7 +323830,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1686.448 0.014 +88: Performance: 1641.075 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 88: @@ -323800,8 +323859,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323818,6 +323875,8 @@ 88: 88: There were 5 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323840,10 +323899,10 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1676.352 0.014 +88: Performance: 1612.721 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (787 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (817 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -323870,8 +323929,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323880,6 +323937,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323902,7 +323961,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.8 88: (ns/day) (hour/ns) -88: Performance: 1383.160 0.017 +88: Performance: 1248.094 0.019 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -323928,8 +323987,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -323938,6 +323995,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -323958,9 +324017,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1560.829 0.015 +88: Performance: 1420.801 0.017 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -323973,8 +324032,8 @@ 88: NOTE 2 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: Setting nstcalcenergy (100) equal to nstenergy (4) 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -323990,14 +324049,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324005,6 +324056,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324018,9 +324077,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.3 +88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1645.018 0.015 +88: Performance: 1491.669 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324079,9 +324138,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.3 +88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1514.031 0.016 +88: Performance: 1558.066 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -324112,14 +324171,6 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 88: -88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 4 NOTEs -88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324127,6 +324178,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 4 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Can not increase nstlist because an NVE ensemble is used 88: Using 1 MPI process @@ -324140,9 +324199,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.4 +88: Time: 0.001 0.001 97.3 88: (ns/day) (hour/ns) -88: Performance: 1558.066 0.015 +88: Performance: 1522.262 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 88: @@ -324171,8 +324230,6 @@ 88: determining the Verlet buffer size 88: 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -88: 88: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324181,6 +324238,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -324201,12 +324260,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.5 +88: Time: 0.001 0.001 97.4 88: (ns/day) (hour/ns) -88: Performance: 1592.296 0.015 +88: Performance: 1527.546 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (795 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (820 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -324261,7 +324320,7 @@ 88: Core t (s) Wall t (s) (%) 88: Time: 0.001 0.001 97.1 88: (ns/day) (hour/ns) -88: Performance: 1394.430 0.017 +88: Performance: 1316.085 0.018 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324313,9 +324372,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 1593.944 0.015 +88: Performance: 1547.110 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324377,9 +324436,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1799.239 0.013 +88: Performance: 1630.218 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324403,8 +324462,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324421,6 +324478,8 @@ 88: 88: There were 4 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324442,9 +324501,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.5 88: (ns/day) (hour/ns) -88: Performance: 1657.410 0.014 +88: Performance: 1615.682 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -324470,6 +324529,14 @@ 88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: +88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +88: +88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +88: +88: Note that mdrun will redetermine rlist based on the actual pair-list setup +88: +88: This run will generate roughly 0 Mb of data +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324485,14 +324552,6 @@ 88: 88: 88: There were 4 NOTEs -88: -88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -88: -88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -88: -88: Note that mdrun will redetermine rlist based on the actual pair-list setup -88: -88: This run will generate roughly 0 Mb of data 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324507,9 +324566,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.5 88: (ns/day) (hour/ns) -88: Performance: 1641.512 0.015 +88: Performance: 1593.532 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 88: @@ -324572,12 +324631,12 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1712.703 0.014 +88: Performance: 1593.944 0.015 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (792 ms) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (820 ms) 88: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -324599,6 +324658,8 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324607,8 +324668,6 @@ 88: 88: There were 3 NOTEs 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324630,9 +324689,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 97.2 +88: Time: 0.001 0.001 96.7 88: (ns/day) (hour/ns) -88: Performance: 1391.910 0.017 +88: Performance: 1236.570 0.019 88: 88: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -324653,6 +324712,14 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs +88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324662,14 +324729,6 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data -88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324684,9 +324743,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.9 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1562.809 0.015 +88: Performance: 1409.102 0.017 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -324709,8 +324768,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -88: 88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 88: You are using a plain Coulomb cut-off, which might produce artifacts. 88: You might want to consider using PME electrostatics. @@ -324719,6 +324776,8 @@ 88: 88: There were 3 NOTEs 88: +88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 88: 88: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -324740,9 +324799,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.1 88: (ns/day) (hour/ns) -88: Performance: 1699.943 0.014 +88: Performance: 1535.542 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -324756,8 +324815,8 @@ 88: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 88: setting nstcomm equal to nstcalcenergy for less overhead 88: -88: Generated 330891 of the 330891 non-bonded parameter combinations 88: Generating 1-4 interactions: fudge = 0.5 +88: Generated 330891 of the 330891 non-bonded parameter combinations 88: 88: Generated 330891 of the 330891 1-4 parameter combinations 88: @@ -324766,14 +324825,6 @@ 88: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 88: Number of degrees of freedom in T-Coupling group System is 27.00 88: -88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -88: You are using a plain Coulomb cut-off, which might produce artifacts. -88: You might want to consider using PME electrostatics. -88: -88: -88: -88: There were 3 NOTEs -88: 88: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 88: 88: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -324783,6 +324834,14 @@ 88: Note that mdrun will redetermine rlist based on the actual pair-list setup 88: 88: This run will generate roughly 0 Mb of data +88: +88: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +88: You are using a plain Coulomb cut-off, which might produce artifacts. +88: You might want to consider using PME electrostatics. +88: +88: +88: +88: There were 3 NOTEs 88: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 88: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 88: @@ -324797,9 +324856,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.4 88: (ns/day) (hour/ns) -88: Performance: 1629.787 0.015 +88: Performance: 1522.638 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -324854,9 +324913,9 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.6 +88: Time: 0.001 0.001 96.3 88: (ns/day) (hour/ns) -88: Performance: 1621.636 0.015 +88: Performance: 1485.554 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 88: @@ -324911,18 +324970,18 @@ 88: Writing final coordinates. 88: 88: Core t (s) Wall t (s) (%) -88: Time: 0.001 0.001 96.7 +88: Time: 0.001 0.001 96.2 88: (ns/day) (hour/ns) -88: Performance: 1622.917 0.015 +88: Performance: 1498.563 0.016 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 88: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (791 ms) -88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10323 ms total) +88: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (826 ms) +88: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10680 ms total) 88: 88: [----------] Global test environment tear-down -88: [==========] 13 tests from 1 test suite ran. (10332 ms total) +88: [==========] 13 tests from 1 test suite ran. (10690 ms total) 88: [ PASSED ] 13 tests. -88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 10.52 sec +88/96 Test #88: MdrunCoordinationConstraintsTests1Rank ....... Passed 10.88 sec test 89 Start 89: MdrunCoordinationConstraintsTests2Ranks @@ -324993,18 +325052,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 55%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.6%. +89: Average load imbalance: 0.6%. +89: The balanceable part of the MD step is 51%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 24 % of the run time was spent communicating energies, +89: NOTE: 10 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.5 +89: Time: 0.002 0.001 192.1 89: (ns/day) (hour/ns) -89: Performance: 1187.928 0.020 +89: Performance: 1305.211 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325030,8 +325093,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325040,6 +325101,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325065,9 +325128,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 2.3%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 1.1%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, @@ -325078,14 +325141,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.4 +89: Time: 0.002 0.001 190.7 89: (ns/day) (hour/ns) -89: Performance: 1548.277 0.016 +89: Performance: 1490.947 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325110,6 +325173,16 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325125,16 +325198,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325153,27 +325216,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.3%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.1%. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.4 +89: Time: 0.002 0.001 189.3 89: (ns/day) (hour/ns) -89: Performance: 1707.718 0.014 +89: Performance: 1770.540 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325199,31 +325262,31 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. 89: 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, -89: which will reduce performance when using multiple ranks. +89: will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs +89: which +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325242,26 +325305,26 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.9%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Average load imbalance: 0.7%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 27 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.002 0.001 189.5 89: (ns/day) (hour/ns) -89: Performance: 1684.603 0.014 +89: Performance: 1711.752 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325288,6 +325351,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325304,8 +325369,6 @@ 89: 89: There were 5 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325331,9 +325394,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.5%. -89: The balanceable part of the MD step is 36%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.1%. +89: The balanceable part of the MD step is 37%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, @@ -325344,13 +325407,13 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 +89: Time: 0.002 0.001 189.3 89: (ns/day) (hour/ns) -89: Performance: 1605.157 0.015 +89: Performance: 1704.411 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325377,6 +325440,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325387,14 +325452,12 @@ 89: COM removal frequency is set to (5). 89: Other settings require a global communication frequency of 100. 89: Note that this will require additional global communication steps, -89: which will reduce performance when using multiple ranks. +89: will reduce performance when using multiple ranks. 89: Consider setting nstcomm to a multiple of 100. 89: 89: 89: There were 5 NOTEs -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: +89: which 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325420,27 +325483,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. +89: Average load imbalance: 1.5%. 89: The balanceable part of the MD step is 38%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 1765.972 0.014 +89: Performance: 1712.227 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (843 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (863 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -325467,8 +325530,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325477,6 +325538,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325502,18 +325565,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 0.8%. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 10 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, +89: you might want to increase nstlist (this has no effect on accuracy) +89: +89: NOTE: 24 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.6 +89: Time: 0.002 0.001 192.3 89: (ns/day) (hour/ns) -89: Performance: 1338.968 0.018 +89: Performance: 1195.303 0.020 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325539,6 +325606,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325547,8 +325616,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325574,13 +325641,13 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.6%. -89: The balanceable part of the MD step is 51%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.8%. +89: Average load imbalance: 1.5%. +89: The balanceable part of the MD step is 49%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.7%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 4 % of the run time was spent in pair search, +89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: NOTE: 26 % of the run time was spent communicating energies, @@ -325589,12 +325656,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 190.7 89: (ns/day) (hour/ns) -89: Performance: 1526.411 0.016 +89: Performance: 1391.910 0.017 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325619,6 +325686,14 @@ 89: determining the Verlet buffer size 89: 89: +89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -325628,14 +325703,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -325654,27 +325721,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: NOTE: 15 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 190.2 89: (ns/day) (hour/ns) -89: Performance: 1702.998 0.014 +89: Performance: 1531.343 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -325700,6 +325767,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325708,8 +325777,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325740,17 +325807,17 @@ 89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, -89: 4 % of the run time was spent in pair search, +89: NOTE: 11 % of the run time was spent in domain decomposition, +89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 189.3 89: (ns/day) (hour/ns) -89: Performance: 1634.977 0.015 +89: Performance: 1576.204 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file @@ -325816,12 +325883,12 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 0.4%. +89: The balanceable part of the MD step is 44%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: @@ -325829,13 +325896,13 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 189.6 89: (ns/day) (hour/ns) -89: Performance: 1579.842 0.015 +89: Performance: 1559.052 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -325862,8 +325929,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325872,6 +325937,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325897,7 +325964,7 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. +89: Average load imbalance: 0.9%. 89: The balanceable part of the MD step is 43%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: @@ -325912,12 +325979,12 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 189.3 89: (ns/day) (hour/ns) -89: Performance: 1645.458 0.015 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +89: Performance: 1581.870 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (792 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (830 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -325944,6 +326011,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -325952,8 +326021,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -325979,9 +326046,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. +89: Average load imbalance: 0.3%. 89: The balanceable part of the MD step is 52%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: 89: NOTE: 10 % of the run time was spent in domain decomposition, @@ -325992,9 +326059,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.4 +89: Time: 0.002 0.001 191.3 89: (ns/day) (hour/ns) -89: Performance: 1318.479 0.018 +89: Performance: 1289.502 0.019 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326020,6 +326087,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326028,8 +326097,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -326055,27 +326122,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.9%. +89: Average load imbalance: 0.6%. 89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 12 % of the run time was spent in domain decomposition, +89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 26 % of the run time was spent communicating energies, +89: NOTE: 27 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.0 +89: Time: 0.002 0.001 190.5 89: (ns/day) (hour/ns) -89: Performance: 1546.528 0.016 +89: Performance: 1470.835 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326135,27 +326202,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. +89: Average load imbalance: 0.7%. 89: The balanceable part of the MD step is 44%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 5 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 28 % of the run time was spent communicating energies, +89: NOTE: 29 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.6 +89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1766.732 0.014 +89: Performance: 1664.575 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326216,9 +326283,9 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.7%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 43%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.7%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 10 % of the run time was spent in domain decomposition, @@ -326229,9 +326296,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.0 +89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 1569.978 0.015 +89: Performance: 1571.580 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -326264,6 +326331,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326272,12 +326345,6 @@ 89: 89: There were 4 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used @@ -326297,22 +326364,22 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.1%. -89: The balanceable part of the MD step is 46%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.1%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 42%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 11 % of the run time was spent in domain decomposition, 89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: -89: NOTE: 31 % of the run time was spent communicating energies, +89: NOTE: 32 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.2 +89: Time: 0.002 0.001 189.4 89: (ns/day) (hour/ns) -89: Performance: 1575.197 0.015 +89: Performance: 1557.082 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file @@ -326378,27 +326445,27 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.0%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 11 % of the run time was spent in domain decomposition, -89: 5 % of the run time was spent in pair search, +89: NOTE: 10 % of the run time was spent in domain decomposition, +89: 4 % of the run time was spent in pair search, 89: you might want to increase nstlist (this has no effect on accuracy) 89: 89: NOTE: 31 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.5 +89: Time: 0.002 0.001 190.1 89: (ns/day) (hour/ns) -89: Performance: 1657.410 0.014 +89: Performance: 1453.999 0.017 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (787 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (824 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -326457,9 +326524,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.7 +89: Time: 0.002 0.001 191.4 89: (ns/day) (hour/ns) -89: Performance: 1462.803 0.016 +89: Performance: 1390.182 0.017 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326513,18 +326580,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.9 +89: Time: 0.002 0.001 189.6 89: (ns/day) (hour/ns) -89: Performance: 1628.494 0.015 +89: Performance: 1598.286 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326589,14 +326656,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.001 0.001 189.3 +89: Time: 0.002 0.001 188.9 89: (ns/day) (hour/ns) -89: Performance: 1944.018 0.012 +89: Performance: 1829.970 0.013 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326662,9 +326729,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 188.8 89: (ns/day) (hour/ns) -89: Performance: 1794.522 0.013 +89: Performance: 1680.238 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -326690,16 +326757,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326715,6 +326772,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -326731,13 +326798,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.7 +89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 1694.100 0.014 +89: Performance: 1697.601 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file @@ -326804,18 +326871,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1785.162 0.013 +89: Performance: 1730.990 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (782 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (823 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -326870,13 +326937,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.1 +89: Time: 0.002 0.001 191.5 89: (ns/day) (hour/ns) -89: Performance: 1360.255 0.018 +89: Performance: 1276.542 0.019 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -326897,8 +326964,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -326907,6 +326972,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -326934,14 +327001,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.3 +89: Time: 0.002 0.001 189.3 89: (ns/day) (hour/ns) -89: Performance: 1524.899 0.016 +89: Performance: 1525.655 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -326998,14 +327065,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.0 +89: Time: 0.002 0.001 188.3 89: (ns/day) (hour/ns) -89: Performance: 1820.775 0.013 +89: Performance: 1759.164 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327063,9 +327130,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.0 +89: Time: 0.002 0.001 188.7 89: (ns/day) (hour/ns) -89: Performance: 1681.155 0.014 +89: Performance: 1633.027 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -327091,14 +327158,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327107,6 +327166,14 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327130,7 +327197,7 @@ 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 189.0 89: (ns/day) (hour/ns) -89: Performance: 1678.636 0.014 +89: Performance: 1583.904 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file @@ -327158,12 +327225,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327172,6 +327233,12 @@ 89: 89: There were 3 NOTEs 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -327193,14 +327260,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.0 +89: Time: 0.002 0.001 189.1 89: (ns/day) (hour/ns) -89: Performance: 1716.521 0.014 +89: Performance: 1615.470 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (783 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (821 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -327255,13 +327322,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.6 +89: Time: 0.002 0.001 190.9 89: (ns/day) (hour/ns) -89: Performance: 1353.084 0.018 +89: Performance: 1355.019 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327282,8 +327349,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327292,6 +327357,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327315,18 +327382,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.8 +89: Time: 0.002 0.001 189.5 89: (ns/day) (hour/ns) -89: Performance: 1649.202 0.015 +89: Performance: 1585.738 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327383,14 +327450,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.3 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1742.249 0.014 +89: Performance: 1758.662 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327413,14 +327480,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327428,6 +327487,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327448,9 +327515,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.8 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1641.949 0.015 +89: Performance: 1675.896 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -327478,14 +327545,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327493,6 +327552,14 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327509,13 +327576,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.9 +89: Time: 0.002 0.001 189.2 89: (ns/day) (hour/ns) -89: Performance: 1712.465 0.014 +89: Performance: 1703.704 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file @@ -327541,8 +327608,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327551,6 +327616,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327578,14 +327645,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 189.0 +89: Time: 0.002 0.001 188.5 89: (ns/day) (hour/ns) -89: Performance: 1730.504 0.014 +89: Performance: 1682.992 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (784 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (818 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -327607,6 +327674,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -327616,14 +327691,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -327640,13 +327707,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.7 +89: Time: 0.002 0.001 192.5 89: (ns/day) (hour/ns) -89: Performance: 1361.608 0.018 +89: Performance: 1377.131 0.017 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -327667,8 +327734,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -327677,6 +327742,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -327704,14 +327771,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.9 +89: Time: 0.002 0.001 192.1 89: (ns/day) (hour/ns) -89: Performance: 1572.583 0.015 +89: Performance: 1494.564 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327773,14 +327840,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.5 +89: Time: 0.002 0.001 190.9 89: (ns/day) (hour/ns) -89: Performance: 1842.007 0.013 +89: Performance: 1718.676 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -327843,9 +327910,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.9 +89: Time: 0.002 0.001 190.3 89: (ns/day) (hour/ns) -89: Performance: 1715.565 0.014 +89: Performance: 1734.157 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -327913,9 +327980,9 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 188.1 +89: Time: 0.002 0.001 190.0 89: (ns/day) (hour/ns) -89: Performance: 1622.917 0.015 +89: Performance: 1749.423 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file @@ -327983,14 +328050,14 @@ 89: Writing final coordinates. 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.4 +89: Time: 0.002 0.001 190.2 89: (ns/day) (hour/ns) -89: Performance: 1786.974 0.013 +89: Performance: 1765.719 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (783 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (819 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -328045,13 +328112,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.1 +89: Time: 0.002 0.001 192.2 89: (ns/day) (hour/ns) -89: Performance: 1305.487 0.018 +89: Performance: 1343.202 0.018 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328072,8 +328139,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328082,6 +328147,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328109,14 +328176,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.6 +89: Time: 0.002 0.001 191.1 89: (ns/day) (hour/ns) -89: Performance: 1513.845 0.016 +89: Performance: 1515.148 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328138,14 +328205,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328153,6 +328212,14 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328169,18 +328236,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.7 +89: Time: 0.002 0.001 191.0 89: (ns/day) (hour/ns) -89: Performance: 1654.961 0.015 +89: Performance: 1550.225 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328234,13 +328301,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.4 +89: Time: 0.002 0.001 190.6 89: (ns/day) (hour/ns) -89: Performance: 1667.956 0.014 +89: Performance: 1608.930 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -328266,6 +328333,14 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -328275,14 +328350,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328299,13 +328366,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.7 +89: Time: 0.002 0.001 191.0 89: (ns/day) (hour/ns) -89: Performance: 1590.857 0.015 +89: Performance: 1539.186 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file @@ -328333,14 +328400,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328348,6 +328407,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328364,18 +328431,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) 89: Time: 0.002 0.001 190.3 89: (ns/day) (hour/ns) -89: Performance: 1650.085 0.015 +89: Performance: 1603.069 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (781 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (820 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -328397,8 +328464,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328407,6 +328472,8 @@ 89: 89: There were 3 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -328434,9 +328501,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.2 +89: Time: 0.002 0.001 192.6 89: (ns/day) (hour/ns) -89: Performance: 1277.469 0.019 +89: Performance: 1377.747 0.017 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328494,14 +328561,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 192.1 +89: Time: 0.002 0.001 191.3 89: (ns/day) (hour/ns) -89: Performance: 1496.925 0.016 +89: Performance: 1553.744 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328558,14 +328625,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.7 +89: Time: 0.002 0.001 191.0 89: (ns/day) (hour/ns) -89: Performance: 1708.903 0.014 +89: Performance: 1662.105 0.014 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328623,9 +328690,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.6 +89: Time: 0.002 0.001 191.1 89: (ns/day) (hour/ns) -89: Performance: 1631.297 0.015 +89: Performance: 1571.981 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -328657,10 +328724,6 @@ 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328668,6 +328731,10 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -328684,13 +328751,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 7 % of the run time was spent communicating energies, +89: NOTE: 6 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 190.9 +89: Time: 0.002 0.001 190.6 89: (ns/day) (hour/ns) -89: Performance: 1658.079 0.014 +89: Performance: 1575.398 0.015 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file @@ -328749,18 +328816,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 191.1 +89: Time: 0.002 0.001 187.6 89: (ns/day) (hour/ns) -89: Performance: 1574.995 0.015 +89: Performance: 1522.826 0.016 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (781 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (812 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -328823,17 +328890,17 @@ 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 0.3%. -89: The balanceable part of the MD step is 61%, load imbalance is computed from this. +89: The balanceable part of the MD step is 58%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 9 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 188.2 +89: Time: 0.003 0.002 188.8 89: (ns/day) (hour/ns) -89: Performance: 971.702 0.025 +89: Performance: 923.974 0.026 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -328894,23 +328961,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.3%. -89: The balanceable part of the MD step is 61%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 0.4%. +89: The balanceable part of the MD step is 60%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.3%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 188.1 +89: Time: 0.003 0.001 187.9 89: (ns/day) (hour/ns) -89: Performance: 1070.570 0.022 +89: Performance: 1029.941 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -328937,6 +329004,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -328952,14 +329027,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -328978,23 +329045,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 186.7 +89: Time: 0.002 0.001 186.9 89: (ns/day) (hour/ns) -89: Performance: 1180.303 0.020 +89: Performance: 1145.411 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329020,6 +329087,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329036,8 +329105,6 @@ 89: 89: There were 5 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -329063,15 +329130,15 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 1.0%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.5%. +89: Average load imbalance: 1.3%. +89: The balanceable part of the MD step is 45%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.6%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.3 +89: Time: 0.002 0.001 186.4 89: (ns/day) (hour/ns) -89: Performance: 1199.609 0.020 +89: Performance: 1123.786 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -329102,16 +329169,6 @@ 89: determining the Verlet buffer size 89: 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329127,6 +329184,16 @@ 89: 89: 89: There were 5 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329146,14 +329213,14 @@ 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. 89: Average load imbalance: 1.1%. -89: The balanceable part of the MD step is 47%, load imbalance is computed from this. +89: The balanceable part of the MD step is 48%, load imbalance is computed from this. 89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 183.8 +89: Time: 0.002 0.001 185.6 89: (ns/day) (hour/ns) -89: Performance: 1164.573 0.021 +89: Performance: 1207.013 0.020 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file @@ -329186,6 +329253,14 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329201,14 +329276,6 @@ 89: 89: 89: There were 5 NOTEs -89: -89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329227,20 +329294,20 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.6%. -89: The balanceable part of the MD step is 49%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Average load imbalance: 1.7%. +89: The balanceable part of the MD step is 46%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.8%. 89: 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.6 +89: Time: 0.002 0.001 185.9 89: (ns/day) (hour/ns) -89: Performance: 1198.326 0.020 +89: Performance: 1143.604 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (782 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (814 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -329267,6 +329334,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329275,8 +329344,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -329302,18 +329369,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.4%. +89: Average load imbalance: 0.6%. 89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Part of the total run time spent waiting due to load imbalance: 0.4%. 89: 89: 89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 188.4 +89: Time: 0.003 0.002 188.8 89: (ns/day) (hour/ns) -89: Performance: 935.834 0.026 +89: Performance: 922.176 0.026 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329339,6 +329406,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329347,8 +329416,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -329374,23 +329441,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. +89: Average load imbalance: 0.8%. 89: The balanceable part of the MD step is 59%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: 89: NOTE: 9 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 187.5 +89: Time: 0.003 0.001 187.4 89: (ns/day) (hour/ns) -89: Performance: 1026.851 0.023 +89: Performance: 1034.611 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329450,23 +329517,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.8%. -89: The balanceable part of the MD step is 58%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.3%. +89: The balanceable part of the MD step is 56%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.1%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.3 +89: Time: 0.002 0.001 187.1 89: (ns/day) (hour/ns) -89: Performance: 1048.255 0.023 +89: Performance: 1132.879 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329527,18 +329594,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. -89: The balanceable part of the MD step is 56%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Average load imbalance: 0.9%. +89: The balanceable part of the MD step is 53%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.8 +89: Time: 0.003 0.001 186.6 89: (ns/day) (hour/ns) -89: Performance: 1049.326 0.023 +89: Performance: 1059.158 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -329569,6 +329636,8 @@ 89: determining the Verlet buffer size 89: 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329577,8 +329646,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -329604,18 +329671,18 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.7%. +89: Average load imbalance: 1.0%. 89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.4%. +89: Part of the total run time spent waiting due to load imbalance: 0.5%. 89: 89: -89: NOTE: 9 % of the run time was spent communicating energies, +89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.8 +89: Time: 0.003 0.001 186.7 89: (ns/day) (hour/ns) -89: Performance: 1063.730 0.023 +89: Performance: 1031.148 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file @@ -329652,6 +329719,8 @@ 89: 89: 89: +89: There were 4 NOTEs +89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -329661,8 +329730,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: -89: There were 4 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Using 2 MPI processes @@ -329681,23 +329748,23 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 0.5%. +89: Average load imbalance: 0.4%. 89: The balanceable part of the MD step is 53%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.3%. +89: Part of the total run time spent waiting due to load imbalance: 0.2%. 89: 89: 89: NOTE: 8 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.6 +89: Time: 0.003 0.001 186.6 89: (ns/day) (hour/ns) -89: Performance: 989.336 0.024 +89: Performance: 1094.730 0.022 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (785 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (811 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -329721,14 +329788,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329736,6 +329795,14 @@ 89: 89: 89: There were 3 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329752,13 +329819,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 186.2 +89: Time: 0.003 0.001 186.8 89: (ns/day) (hour/ns) -89: Performance: 955.131 0.025 +89: Performance: 989.177 0.024 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -329816,14 +329883,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.6 +89: Time: 0.003 0.001 185.8 89: (ns/day) (hour/ns) -89: Performance: 1087.100 0.022 +89: Performance: 1076.745 0.022 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329843,6 +329910,8 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329859,8 +329928,6 @@ 89: 89: There were 4 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -329888,14 +329955,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.6 +89: Time: 0.002 0.001 184.4 89: (ns/day) (hour/ns) -89: Performance: 1145.305 0.021 +89: Performance: 1196.116 0.020 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -329918,14 +329985,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -329941,6 +330000,14 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -329957,13 +330024,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 184.1 +89: Time: 0.002 0.001 183.5 89: (ns/day) (hour/ns) -89: Performance: 1169.326 0.021 +89: Performance: 1145.198 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -329989,8 +330056,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330007,6 +330072,8 @@ 89: 89: There were 4 NOTEs 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -330030,13 +330097,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.0 +89: Time: 0.002 0.001 184.7 89: (ns/day) (hour/ns) -89: Performance: 1136.431 0.021 +89: Performance: 1134.757 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file @@ -330062,16 +330129,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330087,6 +330144,16 @@ 89: 89: 89: There were 4 NOTEs +89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330103,18 +330170,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 6 % of the run time was spent communicating energies, +89: NOTE: 5 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 181.1 +89: Time: 0.002 0.001 184.0 89: (ns/day) (hour/ns) -89: Performance: 1133.087 0.021 +89: Performance: 1144.985 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (783 ms) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (816 ms) 89: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -330138,14 +330205,6 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -330153,6 +330212,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330173,9 +330240,9 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.002 186.7 +89: Time: 0.003 0.002 187.0 89: (ns/day) (hour/ns) -89: Performance: 945.529 0.025 +89: Performance: 974.007 0.025 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -330196,14 +330263,6 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: -89: -89: There were 3 NOTEs -89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -330213,6 +330272,14 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: +89: +89: There were 3 NOTEs 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 89: @@ -330233,14 +330300,14 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 186.5 +89: Time: 0.003 0.001 185.7 89: (ns/day) (hour/ns) -89: Performance: 1034.004 0.023 +89: Performance: 1047.186 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330293,18 +330360,18 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.002 0.001 185.7 +89: Time: 0.002 0.001 185.2 89: (ns/day) (hour/ns) -89: Performance: 1117.872 0.021 +89: Performance: 1141.379 0.021 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -330327,6 +330394,12 @@ 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330335,12 +330408,6 @@ 89: 89: There were 3 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data 89: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 89: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 @@ -330358,13 +330425,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 185.3 +89: Time: 0.003 0.001 183.4 89: (ns/day) (hour/ns) -89: Performance: 1051.924 0.023 +89: Performance: 1042.931 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file @@ -330423,16 +330490,16 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 184.7 +89: Time: 0.003 0.001 183.0 89: (ns/day) (hour/ns) -89: Performance: 1071.408 0.022 -89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +89: Performance: 1061.714 0.023 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -330455,6 +330522,8 @@ 89: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/tip3p5.gro' 89: Number of degrees of freedom in T-Coupling group System is 27.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -330463,8 +330532,6 @@ 89: 89: There were 3 NOTEs 89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -330488,24 +330555,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 8 % of the run time was spent communicating energies, +89: NOTE: 7 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.003 0.001 184.9 +89: Time: 0.002 0.001 184.5 89: (ns/day) (hour/ns) -89: Performance: 1069.455 0.022 +89: Performance: 1099.811 0.022 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 89: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (786 ms) -89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10258 ms total) +89: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (811 ms) +89: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (10689 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 13 tests from 1 test suite ran. (10269 ms total) +89: [==========] 13 tests from 1 test suite ran. (10701 ms total) 89: [ PASSED ] 13 tests. -89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 10.45 sec +89/96 Test #89: MdrunCoordinationConstraintsTests2Ranks ...... Passed 10.89 sec test 90 Start 90: MdrunFEPTests @@ -330572,9 +330639,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.009 0.004 198.2 +90: Time: 0.009 0.005 198.4 90: (ns/day) (hour/ns) -90: Performance: 336.497 0.071 +90: Performance: 307.522 0.078 90: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_ContinuationPreservesExpandedEnsembleState.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 90: Overriding nsteps with value passed on the command line: 8 steps, 0.008 ps 90: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 @@ -330594,10 +330661,10 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.005 0.002 193.5 +90: Time: 0.005 0.002 193.7 90: (ns/day) (hour/ns) -90: Performance: 325.012 0.074 -90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (35 ms) +90: Performance: 332.229 0.072 +90: [ OK ] ExpandedEnsembleTest.ContinuationPreservesExpandedEnsembleState (34 ms) 90: [ RUN ] ExpandedEnsembleTest.WeightEquilibrationReported 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsembleTest_WeightEquilibrationReported_input.mdp]: @@ -330655,11 +330722,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.003 0.001 195.3 +90: Time: 0.002 0.001 195.3 90: (ns/day) (hour/ns) -90: Performance: 133.945 0.179 -90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (14 ms) -90: [----------] 2 tests from ExpandedEnsembleTest (50 ms total) +90: Performance: 136.699 0.176 +90: [ OK ] ExpandedEnsembleTest.WeightEquilibrationReported (15 ms) +90: [----------] 2 tests from ExpandedEnsembleTest (49 ms total) 90: 90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s @@ -330706,7 +330773,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -541960454 +90: Setting the LD random seed to -1275331459 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330747,12 +330814,12 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.091 0.045 199.8 +90: Time: 0.057 0.029 199.6 90: (ns/day) (hour/ns) -90: Performance: 39.970 0.600 +90: Performance: 63.291 0.379 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9729 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9816 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -330797,7 +330864,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -806888721 +90: Setting the LD random seed to -352585729 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330838,11 +330905,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.090 0.045 199.8 +90: Time: 0.087 0.043 199.8 90: (ns/day) (hour/ns) -90: Performance: 40.329 0.595 +90: Performance: 41.730 0.575 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (118 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (119 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -330895,7 +330962,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -573636622 +90: Setting the LD random seed to -1074299155 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -330936,9 +331003,9 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.067 0.033 199.7 +90: Time: 0.066 0.033 199.7 90: (ns/day) (hour/ns) -90: Performance: 54.213 0.443 +90: Performance: 55.058 0.436 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s @@ -330979,7 +331046,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -1641285645 +90: Setting the LD random seed to -1050149 90: 90: Generated 171 of the 171 non-bonded parameter combinations 90: @@ -331065,11 +331132,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.080 0.040 199.8 +90: Time: 0.058 0.029 199.7 90: (ns/day) (hour/ns) -90: Performance: 45.502 0.527 +90: Performance: 61.934 0.388 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12210 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (12190 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -331108,7 +331175,7 @@ 90: neutralize your system with counter ions, possibly in combination with a 90: physiological salt concentration. 90: -90: Setting the LD random seed to -335676169 +90: Setting the LD random seed to -172560962 90: 90: Generated 190 of the 190 non-bonded parameter combinations 90: @@ -331198,11 +331265,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.076 0.038 199.8 +90: Time: 0.054 0.027 199.6 90: (ns/day) (hour/ns) -90: Performance: 47.525 0.505 +90: Performance: 66.571 0.361 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (51 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (41 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -331252,7 +331319,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 100 steps, 0.1 ps. -90: Setting the LD random seed to -33554957 +90: Setting the LD random seed to -1118048538 90: 90: Generated 153 of the 153 non-bonded parameter combinations 90: @@ -331293,11 +331360,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.275 0.138 199.9 +90: Time: 0.284 0.142 199.9 90: (ns/day) (hour/ns) -90: Performance: 63.436 0.378 +90: Performance: 61.386 0.391 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (213 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (219 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -331397,7 +331464,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 400867703 +90: Setting the LD random seed to -1650475041 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331436,11 +331503,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.117 0.059 199.8 +90: Time: 0.125 0.063 199.8 90: (ns/day) (hour/ns) -90: Performance: 30.931 0.776 +90: Performance: 29.023 0.827 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (132 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (137 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -331546,7 +331613,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -604119173 +90: Setting the LD random seed to -574095377 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331585,11 +331652,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.125 0.063 199.8 +90: Time: 0.129 0.064 199.8 90: (ns/day) (hour/ns) -90: Performance: 28.907 0.830 +90: Performance: 28.147 0.853 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (138 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (139 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -331629,7 +331696,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to -176162989 +90: Setting the LD random seed to -1208156694 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331668,11 +331735,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.038 0.019 199.4 +90: Time: 0.034 0.017 199.3 90: (ns/day) (hour/ns) -90: Performance: 94.365 0.254 +90: Performance: 104.855 0.229 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (93 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (88 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 90: 90: WARNING 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -331712,9 +331779,9 @@ 90: Core t (s) Wall t (s) (%) 90: Time: 0.036 0.018 199.4 90: (ns/day) (hour/ns) -90: Performance: 99.132 0.242 +90: Performance: 99.278 0.242 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1346371729 +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -226629961 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331749,7 +331816,7 @@ 90: Estimate for the relative computational load of the PME mesh part: 0.90 90: 90: This run will generate roughly 0 Mb of data -90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (93 ms) +90: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (90 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -331797,7 +331864,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 719151023 +90: Setting the LD random seed to -35095753 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331836,11 +331903,11 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.040 0.020 199.6 +90: Time: 0.089 0.044 199.8 90: (ns/day) (hour/ns) -90: Performance: 90.872 0.264 +90: Performance: 40.854 0.587 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (89 ms) +90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (118 ms) 90: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 90: 90: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -331888,7 +331955,7 @@ 90: Consider using -pin on (and -pinoffset in case you run multiple jobs). 90: starting mdrun 'AA' 90: 20 steps, 0.0 ps. -90: Setting the LD random seed to 1876492220 +90: Setting the LD random seed to -37760003 90: 90: Generated 136 of the 136 non-bonded parameter combinations 90: @@ -331927,17 +331994,17 @@ 90: Writing final coordinates. 90: 90: Core t (s) Wall t (s) (%) -90: Time: 0.044 0.022 199.5 +90: Time: 0.041 0.021 199.5 90: (ns/day) (hour/ns) -90: Performance: 82.589 0.291 +90: Performance: 87.577 0.274 90: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file 90: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (92 ms) -90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23071 ms total) +90: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (23163 ms total) 90: 90: [----------] Global test environment tear-down -90: [==========] 14 tests from 2 test suites ran. (23129 ms total) +90: [==========] 14 tests from 2 test suites ran. (23221 ms total) 90: [ PASSED ] 14 tests. -90/96 Test #90: MdrunFEPTests ................................ Passed 23.21 sec +90/96 Test #90: MdrunFEPTests ................................ Passed 23.30 sec test 91 Start 91: MdrunPullTests @@ -331995,15 +332062,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 17 % of the run time was spent in pair search, +91: NOTE: 14 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.034 0.017 199.5 +91: Time: 0.045 0.022 199.2 91: (ns/day) (hour/ns) -91: Performance: 105.748 0.227 +91: Performance: 80.759 0.297 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (195 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (194 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332052,15 +332119,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 18 % of the run time was spent in pair search, +91: NOTE: 17 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.036 0.018 199.5 +91: Time: 0.037 0.019 199.5 91: (ns/day) (hour/ns) -91: Performance: 100.834 0.238 +91: Performance: 97.252 0.247 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (150 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (197 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332112,15 +332179,15 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 17 % of the run time was spent in pair search, +91: NOTE: 18 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) 91: Time: 0.035 0.018 199.5 91: (ns/day) (hour/ns) -91: Performance: 102.841 0.233 +91: Performance: 102.214 0.235 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (150 ms) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (158 ms) 91: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 91: Generating 1-4 interactions: fudge = 0.5 91: Pull group 1 'r_1' has 3 atoms @@ -332171,21 +332238,21 @@ 91: 91: Writing final coordinates. 91: -91: NOTE: 15 % of the run time was spent in pair search, +91: NOTE: 17 % of the run time was spent in pair search, 91: you might want to increase nstlist (this has no effect on accuracy) 91: 91: Core t (s) Wall t (s) (%) -91: Time: 0.020 0.010 199.0 +91: Time: 0.035 0.018 199.3 91: (ns/day) (hour/ns) -91: Performance: 181.078 0.133 +91: Performance: 102.755 0.234 91: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (142 ms) -91: [----------] 4 tests from PullTest/PullIntegrationTest (639 ms total) +91: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (149 ms) +91: [----------] 4 tests from PullTest/PullIntegrationTest (698 ms total) 91: 91: [----------] Global test environment tear-down -91: [==========] 4 tests from 1 test suite ran. (648 ms total) +91: [==========] 4 tests from 1 test suite ran. (705 ms total) 91: [ PASSED ] 4 tests. -91/96 Test #91: MdrunPullTests ............................... Passed 0.72 sec +91/96 Test #91: MdrunPullTests ............................... Passed 0.80 sec test 92 Start 92: MdrunRotationTests @@ -332228,7 +332295,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1250054537 +92: Setting the LD random seed to 2128608699 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332247,13 +332314,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.1 +92: Time: 0.004 0.002 195.8 92: (ns/day) (hour/ns) -92: Performance: 2678.631 0.009 +92: Performance: 2266.014 0.011 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (7 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (9 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 92: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332286,7 +332353,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1107306497 +92: Setting the LD random seed to -815861249 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332304,17 +332371,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 11 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.1 +92: Time: 0.002 0.001 192.6 92: (ns/day) (hour/ns) -92: Performance: 5164.201 0.005 +92: Performance: 4414.188 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 92: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332347,7 +332411,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1074463042 +92: Setting the LD random seed to -136314985 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332366,13 +332430,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.6 +92: Time: 0.002 0.001 192.6 92: (ns/day) (hour/ns) -92: Performance: 4965.525 0.005 +92: Performance: 4401.815 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 92: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332405,7 +332469,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -8921603 +92: Setting the LD random seed to -1075454737 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332424,13 +332488,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.1 +92: Time: 0.002 0.001 192.3 92: (ns/day) (hour/ns) -92: Performance: 5152.904 0.005 +92: Performance: 4474.987 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 92: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332463,7 +332527,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1276118049 +92: Setting the LD random seed to -1107315017 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332482,13 +332546,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.1 +92: Time: 0.002 0.001 192.4 92: (ns/day) (hour/ns) -92: Performance: 5297.770 0.005 +92: Performance: 4419.364 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 92: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332521,7 +332585,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -42993717 +92: Setting the LD random seed to 2147441838 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332539,17 +332603,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 10 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.3 +92: Time: 0.002 0.001 192.5 92: (ns/day) (hour/ns) -92: Performance: 5330.741 0.005 +92: Performance: 4729.962 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 92: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332582,7 +332643,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -1217665561 +92: Setting the LD random seed to -1073766466 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332600,17 +332661,14 @@ 92: 92: Writing final coordinates. 92: -92: NOTE: 10 % of the run time was spent in pair search, -92: you might want to increase nstlist (this has no effect on accuracy) -92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.2 +92: Time: 0.002 0.001 193.5 92: (ns/day) (hour/ns) -92: Performance: 5271.096 0.005 +92: Performance: 4376.258 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (6 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 92: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332643,7 +332701,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -309859353 +92: Setting the LD random seed to -1344275681 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332662,13 +332720,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.002 0.001 193.2 +92: Time: 0.002 0.001 193.0 92: (ns/day) (hour/ns) -92: Performance: 5436.864 0.004 +92: Performance: 4843.014 0.005 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (5 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (6 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 92: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332701,7 +332759,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -35672155 +92: Setting the LD random seed to -90308813 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332722,11 +332780,11 @@ 92: Core t (s) Wall t (s) (%) 92: Time: 0.003 0.002 196.5 92: (ns/day) (hour/ns) -92: Performance: 2720.787 0.009 +92: Performance: 2531.457 0.009 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 92: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332759,7 +332817,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -866324993 +92: Setting the LD random seed to 1040021231 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332778,13 +332836,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.5 +92: Time: 0.003 0.002 196.3 92: (ns/day) (hour/ns) -92: Performance: 2834.136 0.008 +92: Performance: 2648.141 0.009 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 92: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332817,7 +332875,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -79729331 +92: Setting the LD random seed to -335808515 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332836,13 +332894,13 @@ 92: Writing final coordinates. 92: 92: Core t (s) Wall t (s) (%) -92: Time: 0.003 0.002 196.5 +92: Time: 0.004 0.002 197.2 92: (ns/day) (hour/ns) -92: Performance: 2740.970 0.009 +92: Performance: 2065.341 0.012 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (6 ms) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (7 ms) 92: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 92: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 92: @@ -332875,7 +332933,7 @@ 92: Consider using -pin on (and -pinoffset in case you run multiple jobs). 92: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 92: 25 steps, 0.1 ps. -92: Setting the LD random seed to -9830401 +92: Setting the LD random seed to -142615637 92: 92: Generated 1 of the 1 non-bonded parameter combinations 92: @@ -332896,17 +332954,17 @@ 92: Core t (s) Wall t (s) (%) 92: Time: 0.004 0.002 196.7 92: (ns/day) (hour/ns) -92: Performance: 2491.297 0.010 +92: Performance: 2393.518 0.010 92: Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 92: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (6 ms) -92: [----------] 12 tests from RotationWorks/RotationTest (72 ms total) +92: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (7 ms) +92: [----------] 12 tests from RotationWorks/RotationTest (91 ms total) 92: 92: [----------] Global test environment tear-down -92: [==========] 12 tests from 1 test suite ran. (76 ms total) +92: [==========] 12 tests from 1 test suite ran. (96 ms total) 92: [ PASSED ] 12 tests. -92/96 Test #92: MdrunRotationTests ........................... Passed 0.15 sec +92/96 Test #92: MdrunRotationTests ........................... Passed 0.18 sec test 93 Start 93: MdrunSimulatorComparison @@ -332919,7 +332977,7 @@ 93: 93: YOU HAVE 82 DISABLED TESTS 93: -93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.09 sec +93/96 Test #93: MdrunSimulatorComparison ..................... Passed 0.07 sec test 94 Start 94: MdrunVirtualSiteTests @@ -332989,29 +333047,33 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 6.9%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.8%. +94: Average load imbalance: 3.3%. +94: The balanceable part of the MD step is 17%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 0.6%. 94: 94: -94: NOTE: 37 % of the run time was spent communicating energies, +94: NOTE: 27 % of the run time was spent in domain decomposition, +94: 2 % of the run time was spent in pair search, +94: you might want to increase nstlist (this has no effect on accuracy) +94: +94: NOTE: 27 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.006 0.003 192.7 +94: Time: 0.004 0.002 195.8 94: (ns/day) (hour/ns) -94: Performance: 271.734 0.088 +94: Performance: 338.469 0.071 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: trr version: GMX_trn_file (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: 94: Reading virtual site types... 94: trr version: GMX_trn_file (single precision) -94: trr version: GMX_trn_file (single precision) 94: -94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (16 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -333066,31 +333128,27 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.1%. -94: The balanceable part of the MD step is 42%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.7%. -94: +94: Average load imbalance: 1.8%. +94: The balanceable part of the MD step is 23%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 0.4%. 94: -94: NOTE: 10 % of the run time was spent in domain decomposition, -94: 4 % of the run time was spent in pair search, -94: you might want to increase nstlist (this has no effect on accuracy) 94: -94: NOTE: 27 % of the run time was spent communicating energies, +94: NOTE: 28 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.001 188.6 +94: Time: 0.002 0.001 192.7 94: (ns/day) (hour/ns) -94: Performance: 583.816 0.041 +94: Performance: 619.231 0.039 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... -94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (10 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (6 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -333146,31 +333204,31 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.6%. +94: Average load imbalance: 2.0%. 94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 1.9%. +94: Part of the total run time spent waiting due to load imbalance: 0.8%. 94: 94: -94: NOTE: 10 % of the run time was spent in domain decomposition, -94: 4 % of the run time was spent in pair search, +94: NOTE: 11 % of the run time was spent in domain decomposition, +94: 5 % of the run time was spent in pair search, 94: you might want to increase nstlist (this has no effect on accuracy) 94: -94: NOTE: 28 % of the run time was spent communicating energies, +94: NOTE: 27 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.2 +94: Time: 0.002 0.001 189.9 94: (ns/day) (hour/ns) -94: Performance: 629.571 0.038 +94: Performance: 912.050 0.026 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading virtual site types... +94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (9 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (5 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -333206,14 +333264,6 @@ 94: 94: 94: There were 4 NOTEs -94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -333223,6 +333273,14 @@ 94: Using 1 OpenMP thread per MPI process 94: 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data +94: 94: NOTE: The number of threads is not equal to the number of (logical) cpus 94: and the -pin option is set to auto: will not pin threads to cpus. 94: This can lead to significant performance degradation. @@ -333232,13 +333290,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 29 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.3 +94: Time: 0.002 0.001 189.5 94: (ns/day) (hour/ns) -94: Performance: 734.322 0.033 +94: Performance: 944.812 0.025 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333247,7 +333305,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (12 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -333270,6 +333328,14 @@ 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: +94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +94: +94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +94: +94: Note that mdrun will redetermine rlist based on the actual pair-list setup +94: +94: This run will generate roughly 0 Mb of data +94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to 94: the energy error is approximated. In most cases this does not affect the @@ -333283,14 +333349,6 @@ 94: 94: 94: There were 4 NOTEs -94: -94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -94: -94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -94: -94: Note that mdrun will redetermine rlist based on the actual pair-list setup -94: -94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 94: @@ -333309,22 +333367,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 20 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.003 0.001 190.4 +94: Time: 0.002 0.001 188.8 94: (ns/day) (hour/ns) -94: Performance: 562.568 0.043 +94: Performance: 972.418 0.025 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... 94: Reading virtual site types... 94: +94: Reading virtual site types... 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (12 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (10 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -333354,13 +333412,13 @@ 94: 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: -94: artifacts. +94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs -94: You are using a plain Coulomb cut-off, which might produce +94: 94: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -333386,22 +333444,22 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 40 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.8 +94: Time: 0.001 0.001 188.4 94: (ns/day) (hour/ns) -94: Performance: 692.240 0.035 +94: Performance: 1003.690 0.024 +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) +94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpReading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: ectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) -94: Reading virtual site types... -94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (11 ms) +94: Reading virtual site types... +94: Reading virtual site types... +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -333472,9 +333530,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 188.5 +94: Time: 0.001 0.001 188.9 94: (ns/day) (hour/ns) -94: Performance: 984.452 0.024 +94: Performance: 1042.676 0.023 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333483,7 +333541,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (10 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (9 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -333503,11 +333561,11 @@ 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -333550,13 +333608,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 35 % of the run time was spent communicating energies, +94: NOTE: 34 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 191.3 +94: Time: 0.002 0.001 189.3 94: (ns/day) (hour/ns) -94: Performance: 713.908 0.034 +94: Performance: 877.099 0.027 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333565,7 +333623,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (9 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -333589,9 +333647,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -333636,9 +333694,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 188.0 +94: Time: 0.002 0.001 188.7 94: (ns/day) (hour/ns) -94: Performance: 1046.860 0.023 +94: Performance: 974.889 0.025 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333647,7 +333705,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (9 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (8 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -333680,9 +333738,9 @@ 94: 94: 94: -94: This run will generate roughly 0 Mb of data -94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333703,18 +333761,18 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 4.9%. -94: The balanceable part of the MD step is 41%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.0%. +94: Average load imbalance: 6.7%. +94: The balanceable part of the MD step is 40%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.6%. 94: 94: 94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 190.1 +94: Time: 0.002 0.001 189.9 94: (ns/day) (hour/ns) -94: Performance: 955.328 0.025 +94: Performance: 973.144 0.025 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333742,8 +333800,6 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: -94: This run will generate roughly 0 Mb of data 94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -333758,6 +333814,8 @@ 94: 94: 94: There were 4 NOTEs +94: +94: This run will generate roughly 0 Mb of data 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Can not increase nstlist because an NVE ensemble is used 94: Update groups can not be used for this system because an incompatible virtual site type is used @@ -333778,18 +333836,18 @@ 94: 94: Dynamic load balancing report: 94: DLB was off during the run due to low measured imbalance. -94: Average load imbalance: 5.2%. -94: The balanceable part of the MD step is 43%, load imbalance is computed from this. -94: Part of the total run time spent waiting due to load imbalance: 2.3%. +94: Average load imbalance: 6.0%. +94: The balanceable part of the MD step is 41%, load imbalance is computed from this. +94: Part of the total run time spent waiting due to load imbalance: 2.5%. 94: 94: 94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.7 +94: Time: 0.002 0.001 189.3 94: (ns/day) (hour/ns) -94: Performance: 920.805 0.026 +94: Performance: 917.180 0.026 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333862,13 +333920,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 31 % of the run time was spent communicating energies, +94: NOTE: 29 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 188.4 +94: Time: 0.002 0.001 190.8 94: (ns/day) (hour/ns) -94: Performance: 1018.738 0.024 +94: Performance: 835.102 0.029 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -333896,9 +333954,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -333943,9 +334001,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 188.8 +94: Time: 0.002 0.001 188.6 94: (ns/day) (hour/ns) -94: Performance: 955.049 0.025 +94: Performance: 942.900 0.025 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334022,9 +334080,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 190.0 +94: Time: 0.002 0.001 189.6 94: (ns/day) (hour/ns) -94: Performance: 939.234 0.026 +94: Performance: 946.182 0.025 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334052,9 +334110,9 @@ 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: NOTE 3 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 94: There are 6 non-linear virtual site constructions. Their contribution to @@ -334099,9 +334157,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 189.0 +94: Time: 0.002 0.001 188.6 94: (ns/day) (hour/ns) -94: Performance: 921.325 0.026 +94: Performance: 916.020 0.026 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334127,11 +334185,11 @@ 94: Generated 3 of the 6 non-bonded parameter combinations 94: 94: Excluding 3 bonded neighbours molecule type 'VSTEST' +94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Taking velocities from '/build/reproducible-path/gromacs-2025.2/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero 94: 94: Cleaning up constraints and constant bonded interactions with virtual sites -94: Number of degrees of freedom in T-Coupling group System is 45.00 94: 94: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 94: @@ -334174,13 +334232,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 29 % of the run time was spent communicating energies, +94: NOTE: 30 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 186.7 +94: Time: 0.001 0.001 189.6 94: (ns/day) (hour/ns) -94: Performance: 1021.930 0.023 +94: Performance: 1027.727 0.023 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334251,13 +334309,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 29 % of the run time was spent communicating energies, +94: NOTE: 37 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 189.6 +94: Time: 0.002 0.001 190.2 94: (ns/day) (hour/ns) -94: Performance: 994.357 0.024 +94: Performance: 899.349 0.027 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334328,13 +334386,17 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 30 % of the run time was spent communicating energies, +94: NOTE: 18 % of the run time was spent in domain decomposition, +94: 3 % of the run time was spent in pair search, +94: you might want to increase nstlist (this has no effect on accuracy) +94: +94: NOTE: 25 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 189.7 +94: Time: 0.002 0.001 190.6 94: (ns/day) (hour/ns) -94: Performance: 1006.478 0.024 +94: Performance: 831.801 0.029 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334415,13 +334477,13 @@ 94: 94: Writing final coordinates. 94: -94: NOTE: 36 % of the run time was spent communicating energies, +94: NOTE: 33 % of the run time was spent communicating energies, 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.002 0.001 190.7 +94: Time: 0.002 0.001 187.8 94: (ns/day) (hour/ns) -94: Performance: 936.134 0.026 +94: Performance: 885.553 0.027 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334430,7 +334492,7 @@ 94: Reading virtual site types... 94: 94: -94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (10 ms) +94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (11 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 94: 94: NOTE 1 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -334457,14 +334519,14 @@ 94: error significantly. 94: 94: -94: pectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: +94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: 94: You are using a plain Coulomb cut-off, which might produce artifacts. 94: You might want to consider using PME electrostatics. 94: 94: 94: 94: There were 4 NOTEs -94: NOTE 4 [file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToEx +94: 94: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm 94: 94: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm @@ -334494,9 +334556,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 189.1 +94: Time: 0.001 0.001 188.7 94: (ns/day) (hour/ns) -94: Performance: 1026.110 0.023 +94: Performance: 1015.724 0.024 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334569,9 +334631,9 @@ 94: you might want to increase some nst* mdp options 94: 94: Core t (s) Wall t (s) (%) -94: Time: 0.001 0.001 189.3 +94: Time: 0.001 0.001 188.8 94: (ns/day) (hour/ns) -94: Performance: 1042.843 0.023 +94: Performance: 1015.408 0.024 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) 94: Reading file /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2025.2-Debian_2025.2_1 (single precision) @@ -334593,12 +334655,12 @@ 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 94: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 94: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (205 ms total) +94: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (185 ms total) 94: 94: [----------] Global test environment tear-down -94: [==========] 37 tests from 2 test suites ran. (218 ms total) +94: [==========] 37 tests from 2 test suites ran. (194 ms total) 94: [ PASSED ] 37 tests. -94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.40 sec +94/96 Test #94: MdrunVirtualSiteTests ........................ Passed 0.37 sec test 95 Start 95: EnsembleHistogramPotentialPlugin.ForceCalc @@ -334636,20 +334698,20 @@ 96: [----------] Global test environment tear-down 96: [==========] 1 test from 1 test suite ran. (0 ms total) 96: [ PASSED ] 1 test. -96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.06 sec +96/96 Test #96: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.07 sec 100% tests passed, 0 tests failed out of 96 Label Time Summary: -GTest = 805.58 sec*proc (92 tests) -IntegrationTest = 751.09 sec*proc (31 tests) -MpiTest = 615.35 sec*proc (23 tests) -QuickGpuTest = 77.59 sec*proc (23 tests) -SlowGpuTest = 701.56 sec*proc (14 tests) -SlowTest = 46.60 sec*proc (14 tests) -UnitTest = 7.90 sec*proc (47 tests) +GTest = 809.75 sec*proc (92 tests) +IntegrationTest = 751.63 sec*proc (31 tests) +MpiTest = 618.26 sec*proc (23 tests) +QuickGpuTest = 76.88 sec*proc (23 tests) +SlowGpuTest = 704.16 sec*proc (14 tests) +SlowTest = 49.46 sec*proc (14 tests) +UnitTest = 8.66 sec*proc (47 tests) -Total Test time (real) = 307.07 sec +Total Test time (real) = 309.88 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -334884,7 +334946,7 @@ -- Performing Test HAVE_NO_IMPLICIT_INT_FLOAT_CONVERSION - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "8.1.3", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (30.4s) +-- Configuring done (32.3s) -- Generating done (0.7s) -- Build files have been written to: /build/reproducible-path/gromacs-2025.2/build/documentation /usr/bin/make -j12 manual -C build/documentation @@ -334907,77 +334969,77 @@ /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/eigensolver.cpp /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build @@ -334991,107 +335053,108 @@ /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/bwt.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong 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src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/deflate.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/f-angle.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/pthreads.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -MF CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o.d -o CMakeFiles/internal_rpc_xdr.dir/xdr_stdio.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr/xdr_stdio.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/deflate.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/deflate.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/drift-all.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/drift-all.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/coder.c +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 0%] Built target internal_rpc_xdr /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.2/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.2 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.2/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/fp-highres.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/fp-highres.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/alltoall.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.28 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2025.2/admin -D GMX_CLANG_MINIMUM_REQUIRED_VERSION=14 -D GMX_GCC_MINIMUM_REQUIRED_VERSION=11 -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2025.2/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2025.2 -D GMX_CUDA_MINIMUM_REQUIRED_COMPUTE_CAPABILITY=5.0 -D GMX_CUDA_MINIMUM_REQUIRED_VERSION=12.1 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2025.2/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Brian Andrews, Vladimir Basov, Paul Bauer, Hugh Bird, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Petter Johansson, Carsten Kutzner, Grzegorz Łazarski, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletić, Dmitry Morozov, Lukas Müllender, Julien Nabet, Szilárd Páll, Andrea Pasquadibisceglie, Michele Pellegrino, Nicola Piasentin, Daniele Rapetti, Muhammad Umair Sadiq, Hubert Santuz, Roland Schulz, Michael Shirts, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermühle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Cathrine Bergh, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/links.dat /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/links.dat cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_protocol.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_protocol.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/links.dat /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/links.dat cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/api/gmxlibs.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/api/gmxlibs.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT 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-Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/dict.c cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/build-system.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/build-system.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/fixpoint.c +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-bond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/f-bond.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/change-management.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/change-management.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.png -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 0%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration 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/build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/commitstyle.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/commitstyle.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/documentation-generation.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/documentation-generation.rst -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/gmx.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffman.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/huffman.c cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/contribute.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/contribute.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/doxygen.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/doxygen.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas 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-I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/error-handling.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/error-handling.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/ring.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/ring.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/formatting.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/formatting.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/gitlab-ci.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/gitlab-ci.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/barrier.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/barrier.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/gmxtree.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/gmxtree.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/inflate.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib/inflate.c +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/includestyle.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/includestyle.rst +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/dev-manual/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/dev-manual/index.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/p2p_send_recv.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/p2p_send_recv.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/lz77.c -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/mtf.c +cd 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_logo_blue.svg [ 0%] Built target energyanalysis /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -335100,344 +335163,344 @@ /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/legacymodules.cpp -cd 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2025.2/src/external/tng_io/src/compression/xtc2.c +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2023/2023.6.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2023/2023.6.rst +[ 1%] Built target tng_io_zlib +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/src/scan.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2021/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2021/major/bugs-fixed.rst -cd 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-ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/2020.5.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/2020.5.rst +[ 1%] Built target linearalgebra cd 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/major/performance.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/major/performance.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/leapfrog.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/leapfrog.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/major/tools.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/major/tools.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 2%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2020/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2020/major/miscellaneous.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/par-lincs2.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/par-lincs2.png cd 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2018/major/miscellaneous.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2018/major/miscellaneous.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-imps.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-imps.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2016/2016.2.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2016/2016.2.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-lj.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2016/2016.1.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2016/2016.1.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/dummies.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/dummies.png -[ 2%] Built target scanner -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-bham.pdf -antialias 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2016/major/bugs-fixed.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2016/major/bugs-fixed.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/2016/major/removed-features.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/2016/major/removed-features.rst -cd 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03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-lj.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/release-notes/older/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/release-notes/older/index.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/cmdline.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/cmdline.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/deprecation-policy.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/deprecation-policy.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-morse.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-morse.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/ring-imp.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/ring-imp.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/faq.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/softcore.png +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/gapsys-sc.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/gapsys-sc.png +[ 2%] Built target scanner cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/floating-point.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/floating-point.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/flow.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/flow.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-pr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-pr.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/force-fields.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/force-fields.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/softcore.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/softcore.png cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/index.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/user-guide/known-issues.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/user-guide/known-issues.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/subst-im.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/functions/plots/subst-im.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o -MF 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copy /build/reproducible-path/gromacs-2025.2/docs/nblib/guide-to-writing-MD-programs.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/nblib/guide-to-writing-MD-programs.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/index.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/index.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-pmfs.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/special/plots/awh-pmfs.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert 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cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/topologies/topologies.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/topologies/topologies.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/topologies/particle-type.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/topologies/particle-type.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/topologies/parameter-files.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/topologies/parameter-files.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && 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'/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/viscosity-calculation.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/viscosity-calculation.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hbond.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/hbond.png -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/curve-fitting.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/curve-fitting.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/mean-square-displacement.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/mean-square-displacement.rst cd 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/usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/covariance-analysis.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/covariance-analysis.rst -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT 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/build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/hydrogen-bonds.rst +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/protein-related.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/protein-related.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/interface-related.rst /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/interface-related.rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/decomp.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/decomp.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/dih.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/dih.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/drift-all.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/drift-all.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-angle.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/f-angle.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/f-bond.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/f-bond.pdf @@ -335469,18 +335536,14 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/int-mat.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/int-mat.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/mdpar.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/mdpar.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/parsort.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/parsort.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/ring.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/ring.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/plots/shiftf.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/plots/shiftf.pdf -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/dd-cells.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-cells.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/dd-tric.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/dd-tric.pdf -[ 8%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/flowchart.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/flowchart.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserInt.cpp.o -MF CMakeFiles/muparser.dir/src/muParserInt.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserInt.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParserInt.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/free1.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free1.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/free2.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/free2.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/c++ -DGMX_DOUBLE=0 -DMUPARSERLIB_EXPORTS -DMUPARSER_DLL -D_DEBUG -Dmuparser_EXPORTS -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -std=c++11 -fPIC -MD -MT _deps/muparser-build/CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -MF CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o.d -o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/muparser/src/muParserTokenReader.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/leapfrog.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/leapfrog.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/lincs.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/lincs.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/maxwell.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/maxwell.pdf @@ -335488,10 +335551,14 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf +[ 10%] Built target tng_io_obj +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/behaviorcollection.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/chain.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/chain.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/dummies.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/dummies.pdf @@ -335507,7 +335574,6 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-pr.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-pr.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/f-rbs.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/f-rbs.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/ring-imp.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/ring-imp.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/softcore.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/softcore.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/gapsys-sc.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/gapsys-sc.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/functions/plots/subst-im.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/functions/plots/subst-im.pdf @@ -335519,9 +335585,9 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-sampleweights.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-sampleweights.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/awh-traj.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/awh-traj.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/compelsetup.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/compelsetup.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoption.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/dumaro.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumaro.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/dumtypes.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/dumtypes.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/equipotential.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/equipotential.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/field.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/field.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/gaussians.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/gaussians.pdf @@ -335530,9 +335596,9 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/pull.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/pull.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/pullref.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/pullref.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/special/plots/rotation.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/special/plots/rotation.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/dih-def.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/dih-def.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/distm.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/distm.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsvisitor.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hbond-insert.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond-insert.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hbond.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf @@ -335540,23 +335606,12 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/phipsi.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/phipsi.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rama.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rama.pdf cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdfO-O.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdfO-O.pdf +cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2025.2/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/treesupport.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvar_neuralnetworkcompute.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvaratoms.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abf.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 35%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abmd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_abmd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g 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/build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_histogram_reweight_amd.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 +[ 35%] Built target sphinx-input-rst cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_meta.cpp /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,--dependency-file=CMakeFiles/muparser.dir/link.d -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" cd /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so @@ -335571,45 +335626,37 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_opes.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_opes.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/filenameoptionmanager.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarbias_restraint.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_alchlambda.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 38%] Built target options cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. 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/build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_combination.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2025.2/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/external/colvars/colvarcomp_coordnums.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/api/legacy/include 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-I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment/taskassignment.cpp @@ -335642,10 +335704,10 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/modularsimulator.cpp -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/mttk.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 38%] Built target taskassignment +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/modularsimulator.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -336414,11 +336476,11 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include 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/build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/logging.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/logging.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/mdmodulesnotifiers.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/mdmodulesnotifiers.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include 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-mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/multisim.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/multisim.cpp +cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src 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/build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -isystem /build/reproducible-path/gromacs-2025.2/src/gromacs/../external/rpc_xdr -isystem /usr/lib/aarch64-linux-gnu/openmpi/include -isystem /usr/lib/aarch64-linux-gnu/openmpi/include/openmpi -isystem /build/reproducible-path/gromacs-2025.2/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/lmfit -isystem /build/reproducible-path/gromacs-2025.2/src/external/colvars -isystem /build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -MF CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o.d -o CMakeFiles/libgromacs.dir/mdrunutility/printtime.cpp.o -c /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrunutility/printtime.cpp /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp: In member function 'std::pair gmx::TestParticleInsertion::performSingleInsertion(double, int64_t, bool, const gmx::RVec&, t_state*, gmx::MdrunScheduleWorkload*, gmx_wallcycle*, t_nrnb*)': /build/reproducible-path/gromacs-2025.2/src/gromacs/mdrun/tpi.cpp:494:85: note: parameter passing for argument of type 'std::pair' when C++17 is enabled changed to match C++14 in GCC 10.1 494 | t_nrnb* nrnb) | ^ -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/external/tng_io/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/tng/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra/include 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/build/reproducible-path/gromacs-2025.2/src/external/plumed -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-old-style-cast -Wno-cast-qual -Wno-suggest-override -Wno-suggest-destructor-override -Wno-zero-as-null-pointer-constant -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -MF CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/baseversion-gen.cpp.o -c /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/utility/baseversion-gen.cpp @@ -336492,25 +336554,25 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make 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'/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include 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/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdmodule.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/status.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2025.2/src/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/src/include -I/build/reproducible-path/gromacs-2025.2/src -I/build/reproducible-path/gromacs-2025.2/src/gromacs/math/include -I/build/reproducible-path/gromacs-2025.2/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2025.2/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2025.2/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2025.2/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2025.2=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -mbranch-protection=standard -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2025.2/api/gmxapi/cpp/workflow.cpp @@ -336572,9 +336634,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ [ref.any] @@ -372135,7 +372197,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (831 pages, 13343945 bytes). +Output written on gromacs.pdf (831 pages, 13343935 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2025.2/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -376828,7 +376890,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (840 pages, 13759676 bytes). +Output written on gromacs.pdf (840 pages, 13759678 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [100%] Built target pdf @@ -376860,32 +376922,36 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -376894,16 +376960,11 @@ make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -376911,98 +376972,99 @@ make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 5%] Built target sphinx-image-conversion +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 5%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 7%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 0%] Built target internal_rpc_xdr -[ 5%] Built target thread_mpi -[ 7%] Built target sphinx-image-conversion +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -[ 7%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +[ 7%] Built target scanner +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +[ 8%] Built target tng_io_zlib +[ 8%] Built target release-version-info /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -[ 8%] Built target tng_io_obj -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +[ 10%] Built target thread_mpi +[ 10%] Built target lmfit_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -[ 8%] Built target release-version-info -[ 8%] Built target lmfit_objlib -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 10%] Built target tng_io_zlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 10%] Built target linearalgebra +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 13%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 11%] Built target muparser -[ 11%] Built target energyanalysis -[ 11%] Built target linearalgebra -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build +[ 13%] Built target energyanalysis +[ 14%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 11%] Built target gmx_objlib -[ 11%] Built target mdrun_objlib -[ 17%] Built target colvars_objlib -[ 40%] Built target sphinx-input-rst -[ 41%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 14%] Built target gmx_objlib +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 14%] Built target mdrun_objlib +[ 16%] Built target options +[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377020,9 +377082,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 41%] Built target taskassignment make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 41%] Built target taskassignment make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377047,9 +377109,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[100%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377089,9 +377151,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' @@ -377116,207 +377178,207 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/documentation/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 0%] Built target internal_rpc_xdr [ 0%] Built target scanner +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 5%] Built target sphinx-image-conversion -[ 7%] Built target tng_io_zlib +[ 7%] Built target thread_mpi +[ 7%] Built target lmfit_objlib +[ 7%] Built target release-version-info +[ 8%] Built target tng_io_obj +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/muparser /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2025.2/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -[ 7%] Built target lmfit_objlib +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +[ 10%] Built target tng_io_zlib +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -[ 8%] Built target tng_io_obj -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 10%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 10%] Built target release-version-info make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" -[ 10%] Built target linearalgebra make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs /build/reproducible-path/gromacs-2025.2/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 11%] Built target muparser make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs /build/reproducible-path/gromacs-2025.2/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 13%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build -[ 13%] Built target options +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/doxygen-source-timestamp.txt make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 16%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2025.2/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2025.2/cmake/gmxConfigureVersionInfo.cmake +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build -[ 16%] Built target energyanalysis -[ 16%] Built target gmx_objlib +[ 13%] Built target linearalgebra make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version +[ 13%] Built target energyanalysis +[ 14%] Built target muparser +[ 14%] Built target gmx_objlib +[ 16%] Built target options +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version +[ 16%] Built target doxygen-source-timestamp [ 16%] Built target mdrun_objlib +[ 16%] Built target doxygen-version +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +[ 41%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -[ 16%] Built target doxygen-source-timestamp -[ 41%] Built target sphinx-input-rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs [ 41%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 41%] Built target doxygen-version make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. +Running Doxygen... make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs -make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' [ 41%] Built target taskassignment -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake -[ 42%] Built target modularsimulator -/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. -Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'CLASS_DIAGRAMS' at line 15 of file 'Doxyfile-xml' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' +[ 42%] Built target modularsimulator +/usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs /build/reproducible-path/gromacs-2025.2/build/documentation/src/gromacs/CMakeFiles/libgromacs.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/build @@ -377395,9 +377457,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2025.2/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2025.2/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2025.2/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2025.2/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -377666,14 +377728,14 @@ cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:58: SyntaxWarning: invalid escape sequence '\l' contents of the detailed description (presence of a \libinternal command in /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:343: SyntaxWarning: invalid escape sequence '\i' self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2025.2/docs/doxygen/doxygenxml.py:350: SyntaxWarning: invalid escape sequence '\l' self, "\libinternal should not be used inside \internal" -warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" Scanning source tree... Reading source files... Reading Doxygen XML files... @@ -377696,9 +377758,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/documentation' cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake +cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... -cd /build/reproducible-path/gromacs-2025.2/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. @@ -377707,6 +377769,8 @@ To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed +libpath/shortest.c:324: triangulation failed +libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -378553,8 +378617,6 @@ [100%] Built target doxygen-user libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed -libpath/shortest.c:324: triangulation failed -libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file /build/reproducible-path/gromacs-2025.2/src/gromacs/applied_forces/awh/biasgrid.h:279: warning: the \endcond does not have a corresponding \cond in this file @@ -382298,118 +382360,118 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +[ 0%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 0%] Built target internal_rpc_xdr +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[ 0%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +[ 2%] Built target thread_mpi +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +[ 4%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 4%] Built target lmfit_objlib +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target thread_mpi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 2%] Built target internal_rpc_xdr -[ 2%] Built target scanner -[ 2%] Built target release-version-info -[ 2%] Built target linearalgebra -[ 4%] Built target tng_io_obj -[ 4%] Built target lmfit_objlib +[ 4%] Built target linearalgebra +[ 4%] Built target energyanalysis +[ 4%] Built target mdrun_objlib +[ 8%] Built target colvars_objlib /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 10%] Built target options +[ 13%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 6%] Built target options -[ 6%] Built target energyanalysis -[ 6%] Built target mdrun_objlib -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[ 8%] Built target gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 13%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' @@ -382443,83 +382505,77 @@ [ 97%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build +[ 97%] Built target gmxapi make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +[ 97%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [100%] Built target nblib -[100%] Built target gmx /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -[100%] Built target gmxapi -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +[100%] Built target gmxapi_extension_resources +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target methane-water-integration -[100%] Built target argon-forces-integration -[100%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +[100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2025.2/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' -[100%] Built target _gmxapi [100%] Built target gmxapi_extension_test [100%] Built target gmxapi_extension_ensemblepotential /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend @@ -382531,6 +382587,12 @@ make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' [100%] Built target gmxapi_extension +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' +[100%] Built target _gmxapi make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/mpi/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -383177,122 +383239,116 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 0%] Built target scanner +[ 0%] Built target release-version-info +[ 0%] Built target internal_rpc_xdr [ 0%] Built target thread_mpi +[ 0%] Built target tng_io_obj +[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +[ 0%] Built target linearalgebra +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 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src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target tng_io_obj -[ 0%] Built target energyanalysis +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target release-version-info -[ 0%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 0%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 0%] Built target mdrun_objlib -[ 0%] Built target options -[ 4%] Built target colvars_objlib -[ 4%] Built target gmx_objlib +[ 0%] Built target gmx_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 0%] Built target options +[ 0%] Built target mdrun_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 4%] Built target pulling +[ 0%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -383304,7 +383360,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 4%] Built target taskassignment +[ 0%] Built target taskassignment +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 4%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -383321,48 +383383,48 @@ make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/gmxapi 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 95%] Built target gmx make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +[ 95%] Built target gmx make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +[ 97%] Built target gmxapi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -[ 97%] Built target gmxapi [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' cd /build/reproducible-path/gromacs-2025.2/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' [100%] Built target argon-forces-integration [100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/mpi-dp' @@ -384013,134 +384075,134 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr 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Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +[ 0%] Built target scanner make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target release-version-info +[ 0%] Built target internal_rpc_xdr +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 0%] Built target lmfit_objlib +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 2%] Built target tng_io_obj +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +[ 2%] Built target linearalgebra +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/programs /build/reproducible-path/gromacs-2025.2/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target internal_rpc_xdr -[ 0%] Built target energyanalysis +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 6%] Built target thread_mpi +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 2%] Built target tng_io_obj -[ 2%] Built target linearalgebra -[ 2%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +[ 6%] Built target energyanalysis make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 2%] Built target gmx_objlib -[ 2%] Built target release-version-info -[ 6%] Built target thread_mpi -[ 6%] Built target options +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" [ 6%] Built target mdrun_objlib +[ 6%] Built target gmx_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 10%] Built target colvars_objlib +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' -[ 12%] Built target pulling +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +[ 6%] Built target options +[ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2025.2/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' cd 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'/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' +[ 8%] Built target taskassignment +[ 12%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 12%] Built target taskassignment make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' @@ -384157,54 +384219,54 @@ /usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/depend /usr/bin/make -f 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+make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' +cd /build/reproducible-path/gromacs-2025.2/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 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src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp 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/build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +cd /build/reproducible-path/gromacs-2025.2 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2025.2-Debian_2025.2_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2025.2 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2025.2/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2025.2-1 -P /build/reproducible-path/gromacs-2025.2/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build.make src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/external/rpc_xdr/CMakeFiles/internal_rpc_xdr.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 0%] Built target internal_rpc_xdr -[ 2%] Built target tng_io_obj -[ 2%] Built target scanner -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 4%] Built target release-version-info -[ 4%] Built target linearalgebra +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[ 4%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 4%] Built target options +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target scanner +[ 2%] Built target release-version-info +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target internal_rpc_xdr +[ 2%] Built target linearalgebra +[ 2%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +[ 2%] Built target options +[ 6%] Built target thread_mpi +[ 8%] Built target tng_io_obj +[ 8%] Built target energyanalysis +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2025.2/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 4%] Built target mdrun_objlib -[ 4%] Built target energyanalysis -[ 8%] Built target thread_mpi [ 8%] Built target gmx_objlib [ 12%] Built target colvars_objlib +[ 12%] Built target mdrun_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' @@ -385135,17 +385197,17 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' cd /build/reproducible-path/gromacs-2025.2/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2025.2 /build/reproducible-path/gromacs-2025.2/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2025.2/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' -[100%] Built target methane-water-integration +make[3]: Entering directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' [100%] Built target argon-forces-integration +[100%] Built target methane-water-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2025.2/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2025.2/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -385811,7 +385873,7 @@ Now scanning "/build/reproducible-path/gromacs-2025.2/debian/gromacs-data/usr/share/doc", found 24751 files. Now have 24751 files in total. Removed 0 files due to nonunique device and inode. -Total size is 414091373 bytes or 395 MiB +Total size is 414083184 bytes or 395 MiB Removed 8195 files due to unique sizes from list. 16556 files left. Now eliminating candidates based on first bytes: removed 3532 files from list. 13024 files left. Now eliminating candidates based on last bytes: removed 1806 files from list. 11218 files left. @@ -394669,18 +394731,18 @@ diversion by libc6 to: /lib/ld-linux-aarch64.so.1.usr-is-merged dh_installdeb -a dh_gencontrol -a -dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dpkg-gencontrol: warning: Depends field of package libgromacs-dev: substitution variable ${shlibs:Depends} used, but is not defined +dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.2-1_arm64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.2-1_arm64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2025.2-1_arm64.deb'. dpkg-deb: building package 'libgromacs10' in '../libgromacs10_2025.2-1_arm64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.2-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2025.2-1_arm64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2025.2-1_arm64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2025.2-1_arm64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2025.2-1_arm64.deb'. dpkg-deb: building package 'libgromacs10-dbgsym' in '../libgromacs10-dbgsym_2025.2-1_arm64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2025.2-1_arm64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2025.2-1_arm64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2025.2-1_arm64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -394688,12 +394750,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/1740436/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/2071845 and its subdirectories -I: Current time: Fri Aug 7 07:31:16 -12 2026 -I: pbuilder-time-stamp: 1786131076 +I: removing directory /srv/workspace/pbuilder/1740436 and its subdirectories +I: Current time: Sun Jul 6 04:20:08 +14 2025 +I: pbuilder-time-stamp: 1751725208